| 1. |
- Åmand, Lars-Erik, 1957, et al.
(författare)
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Influence of Fuel on the Emission of Nitrogen Oxides (NO and N2O) from and 8-MW Fluidized bed Boiler
- 1991
-
Ingår i: Combustion and Flame. - 1556-2921 .- 0010-2180. ; 84:1 and 2, s. 181-196
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Tidskriftsartikel (refereegranskat)abstract
- Emissions of nitric oxide (NO) and nitrous oxide (N20) from an 8-MW circulating fluidized bed boiler have been measured. The influence of the volatile content of the fuel was investigated by using three different fuels and operating the boiler at different bed temperatures, primary air stoichiometries, and excess air ratios. The measurements show that the emissions of NO are extremely low and dependent upon the char loading of the boiler as well as on the existence of unburned combustible matter such as CO and H2 in the gas phase. The char content and CO levels are influenced by the fuel, the bed temperature, and the air-to-fuel ratio in the combustion chamber. The levels of N20 emission are high and caused by the low temperatures used in fluidized beds. The N20 emission is influenced by bed temperature and oxygen concentration as well, but the influence of bed temperature is opposite compared to the dependence of bed temperature on the NO emission.
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| 2. |
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| 3. |
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| 4. |
- Wik, Torsten, 1968
(författare)
-
Dynamisk modellering av nitrifikation i biobädd
- 1993
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Rapport (övrigt vetenskapligt/konstnärligt)abstract
- En kortfattad sammanfattning av teorierna kring nitrifikation i biofilm liksom några resultat från tidigare arbeten inom området presenteras. Försöksdata från en pilotannläggning på Ryaverket i Göteborg har undersökts och några av resultaten redovisas. En dynamisk modell som modellerar de autotrofa nitrifierande bakterierna Nitrosomonas och Nitrobacter har formulerats och ett datorprogram för simuleringar har tagits fram. Modellarbetet har framförallt koncentrerats på dynamiken i biofilmen och transporten av substrat. Inkommande vatten till biobädden innehåller mycket låga halter av organiskt material. Därför har heterotrofa bakterier ej beaktats i modellen. Programmet beskrivs utförligt för att underlätta en utbyggnad av modellen och de numeriska problem som kan uppstå vid lösning av ekvationerna i den här typen av modeller kommenteras. Ett antal simuleringar, bl a ett simulerat faktorförsök, presenteras och kommenteras. Simuleringar som utförts ger anledning att misstänka att nitrithalten i utgående vatten från en nitrifierande biobädd ökar med ökande flöde upp till en viss nivå, varefter den kan tänkas sjunka igen då flödet ökas ytterligare. Stegsvar som genomförts visar att en dålig substrattillgång i bädden under en längre period minskar bakteriekoncentrationerna i biofilmen så mycket att effektiviteten hos bädden märkbart försämras. Studierna av experimentella data visar att inkommande vatten kan anses vara mättat, liksom även i de områden av bädden där nitrifikationen är mycket låg. Den uppmätta kvoten mellan nitrifierad ammonium och minskningen i alkalinitet över bädden stämmer med den teoretiska kvoten som utnyttjas i modellen. Därigenom beaktas även alkalinitetsbegränsning. I stort sett all nitrifierad ammonium övergår i nitrit och nitrat vilket även det stämmer med modellantagandena.
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| 5. |
- Wik, Torsten, 1968, et al.
(författare)
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Modelling the Dynamics of a Trickling Filter for Waste Water Treatment
- 1994
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Ingår i: Preprints of the 5th Nordic Process Control Workshop, Lyngby, Denmark.
-
Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
- This study concems the dynamics of the nitrifying efficiency of a trickling filter for waste water treatment. In a novel approach, based on minimum plant area usage, a filter will be placed after the secondary sedimentation tanks with recirculation to the activated sludge process stage. The objective of the trickling filter model is to describethe growth of the nitrifying bacteria Nitrosomonas and Nitrobacter in the bio-film. A steady state mass-balance model for the substrates in the film based on Monod kinetics has been formulated. The dynamics of the filter, or the “memory”, is described by a division of the film infour volume fractions, Nitrosomonas, Nitrobacter, inert (non-active) material and water. These fractions are calculated at different depths of the film as well as for various layers of the filter StrUCtUTe. Data from a pilot plant at Rya treatment plant in Gothenburg, Sweden, haveprovided the necessary feedback for calculating model parameters, verifying assumptions etc. A shooting and matching routine in the NAG Fortran library is used for the solution of the model equations. Simulations performed so far have indicated that it can take days and even weeks for changes in the bacteria populations to take place. Thismeans that the working point for the proposed full scale filter at the plant should track the past history of the filter.
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| 6. |
- Strömberg, Dan, 1959
(författare)
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The bonding and migration of an O atom on a CaO (100) surface. A theoretical study
- 1992
-
Ingår i: Surf Sci. - 0039-6028. ; 275:3, s. 473-481
-
Tidskriftsartikel (refereegranskat)abstract
- Ab initio quantum calculations of the dissociation energies and bond distances for the bond between an O atom situated at different sites on a CaO(100) surface have been performed, using surface clusters imbedded in an array of point charges. The point charges were evaluated by a modified Ewald technique. The calculations were carried out using the CASSCF and CCI methods. Different clusters were tested. The “peroxy” bond between the O atom and a surface O2− site was found to be the strongest, ≈ 50 kcal/mol at the CCI level compared to a triplet oxygen atom far away from the surface ( 100 kcal/mol compared to a singlet oxygen atom). The bond on top of a surface Ca2+ ion was very weak, 5 kcal/mol. The surface migration of an O atom from one O2− site to another O2− was investigated. The barrier for the migration was calculated to 66 kcal/mol.
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| 7. |
- Jönsson, Ann-Sofi, et al.
(författare)
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Fundamental principles of ultrafiltration
- 1990
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Ingår i: Chemical Engineering and Processing. - 0255-2701. ; 27:2, s. 67-81
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Tidskriftsartikel (refereegranskat)abstract
- Different theoretical models describing the influence of the operating parameters are treated in this paper. The osmotic pressure, gel layer and resistance in series models are presented. The influence of different operating parameters, such as the operating pressure, temperature, cross-flow velocity and concentration is demonstrated. The complex fouling phenomenon is reviewed. Finally, various pretreatment and cleaning operations are presented.
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| 8. |
- Jönsson, Ann-Sofi, et al.
(författare)
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Ultrafiltration applications
- 1990
-
Ingår i: Desalination. - : Elsevier BV. - 1873-4464 .- 0011-9164. ; 77:1-3, s. 135-179
-
Forskningsöversikt (refereegranskat)
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| 9. |
- SANDELL, B.
(författare)
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MANAGING QUALITY ASSURANCE AND RAPID GROWTH
- 1994
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Ingår i: 38TH EOQ ANNUAL CONGRESS, LISBON, PORTUGAL - PROCEEDINGS, VOLS 1-4. - BERN : EUROPEAN ORGANIZATION QUALITY. ; , s. D0019-D0025
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Konferensbidrag (refereegranskat)
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| 10. |
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| 11. |
- Eklund, Patrik, 1958-, et al.
(författare)
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Diagnosis of nephropathia epidemica by adaptation through Lukasiewicz inference
- 1990
-
Ingår i: Computational Intelligence, III. - Amsterdam, The Netherlands : Elsevier. - 0444891188 ; , s. 237-246
-
Bokkapitel (refereegranskat)abstract
- This paper describes a method how to arrive at a medical expert system (as a knowledge based system) to support physicians in classifying patients in diagnosis of Nephropathia epidemica (NE). We thereby present a link between Lukasiewicz inference and learning in neural nets, as a formal connection between uncertainty in logical implication and synaptic weights. The system presented uses clinical findings and laboratory investigations to arrive at predictions whether or not patients suffer from NE. Although we are willing to call our system a medical expert system, it could equally well be called a decision support system, this being more in spirit to what such a system really offers a physician.
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| 12. |
- Bengtsson, Stefan, 1961, et al.
(författare)
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Characterisation of interface electron state distributions at directly bonded silicon/silicon interfaces
- 1990
-
Ingår i: ESSDERC 90. 20th European Solid State Device Research Conference. ; , s. 1-
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Konferensbidrag (refereegranskat)abstract
- Measurement methods for characterizing the electrical properties of directly bonded Si/Si n/n-type or p/p-type interfaces are presented. The density of interface states in the bandgap of the semiconductor and the density of interface charges at the bonded interface are determined from measurements of current and capacitance vs. applied voltage
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| 13. |
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| 14. |
- Eriksson, Gunnar, 1961, et al.
(författare)
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Displacement washing of lime mud
- 1994
-
Ingår i: Nordic Pulp & Paper Research Journal. ; 9:1, s. 60-64, 66
-
Tidskriftsartikel (refereegranskat)abstract
- The sodium content in lime mud is one of the main parameters determining the quality or reburned lime mud. The content of sodium in lime mud is determined by the conditions in the lime mud washing system. Despite the fact that the sodium content is an important parameter, very few papers concerning the lime mud washing system can be found; no paper dealing with the mechanisms of lime mud washing has been found.The aim of this work was to make an introductory study of the mechanisms in the washing of a lime mud filter cake.In the experimental part of this work, the influence of liquid velocity, type of solute, bed length and cake formation were studied. It was found that the so-called dispersion model could be used to describe the washing operation, with the exception of a small tailing effect. From the experimental data and the dispersion model, a dispersion coefficient was calculated. The ratio between the dispersion coefficient and the diffusivity of the solute was found to be a function of the Peclet number.
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| 15. |
- Löfgren, Lars, 1964, et al.
(författare)
-
Exposure of commuters to volatile aromatic hydrocarbons from petrol exhaust
- 1991
-
Ingår i: The science of the total environment. ; 108, s. 225-233
-
Tidskriftsartikel (refereegranskat)abstract
- Twenty-two volatile aromatic hydrocarbons were determined in the air of an automobile during commuting. Sampling was made on Tenax cartridges and laboratory determinations were carried out using thermal desorption combined with temperature-programmed capillary gas chromatography. Selected hydrocarbons representative of petrol exhaust were determined in the automobile and in an electric commuter train during eight parallel commuter trips. In the automobile, the concentrations of benzene were 35-70 micrograms/m3 and those of total aromatic hydrocarbons 200-400 micrograms/m3. The petrol exhaust levels were 5-10 times higher in the automobile than in the compartment of the commuter train.
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| 16. |
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| 17. |
- Petersson, Göran, 1941, et al.
(författare)
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Hazardous petrol hydrocarbons from refuelling with and without vapour recovery
- 1990
-
Ingår i: The science of the total environment. ; 91, s. 49-57
-
Tidskriftsartikel (refereegranskat)abstract
- Hydrocarbons in air were determined at pioneering European service stations equipped with vapour recovery systems. Vapour recovery was found capable of eliminating 99% of exposure during refuelling and greater than 95% of emissions to air. Vapour recovery is now being rapidly introduced at Swedish service stations as a result of demands concerning environmental and health hazards. The analytical technique used permitted samples corresponding to a single refuelling procedure to be analyzed. Sampling on an adsorbent tube was followed in the laboratory by thermal desorption and capillary gas chromatography. All prominent hydrocarbons were well separated on a methylsilicone phase. These include benzene and the alkenes of special interest with respect to health hazards. The particular importance of alkenes with respect to the formation of ozone and other photooxidants is discussed. The four isomeric butenes and the six isomeric pentenes were determined and found to constitute approximately 10% by weight of the petrol vapour. The highly reactive 2-alkenes were more abundant than the 1-alkenes.
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| 18. |
- Östermark, Ulf, 1967, et al.
(författare)
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Assessment of hydrocarbons in vapours of conventional and alkylate-based petrol
- 1992
-
Ingår i: Chemosphere. ; 25, s. 763-768
-
Tidskriftsartikel (refereegranskat)abstract
- Vapours of recently introduced alkylate-based petrol for power saws, lawn mowers and other petrol-fuelled machines were compared with vapours of conventional petrol varieties. The composition of C4-C8 hydrocarbons was determined by adsorption sampling and gas chromatography on an aluminium oxide column. Results are given for 22 specific arenes, alkenes and alkanes. Major advantages of the reformulated petrol with respect to health and environment are the virtual absence of benzene and alkenes in the vapours. The proportions of methylbenzene, hexane and cycloalkanes are also very low.
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| 19. |
- Hvitt Strömvall, Ann-Margret, 1963
(författare)
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Terpenes Emitted to Air from Forestry and the Forest Industry
- 1992
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- A major environmental concern with respect to hydrocarbon emissions is the formation of phytotoxic photooxidants. The work reported in this thesis focusses on the poorly studied anthropogenic terpene emissions from the industrial use of softwood. The advanced analytical determinations were made by adsorption sampling followed by thermal desorption and gas chromatography in the laboratory. Monoterpenes from forestry were analyzed for Scots pine (Pinus sylvestris) and Norway spruce (Picea abies). Near to a harvester, the total monoterpene concentrations reached ~1000 mg/m3, whereas the background level was ~1 mg/m3. Prominent monoterpenes were a-pinene, b-pinene, 3-carene, camphene, limonene, b-phellandrene, myrcene and terpinolene. Local formation of phytotoxic photooxidants may occur because of the short lifetimes of terpenes in air. Terpenes in process emissions and plumes from kraft pulp industries were found to have a uniform composition similar to that of pulpwood and of recovered sulphate turpentine. Predominant monoterpenes were a-pinene and 3-carene from Scots pine. The emitted terpenes give rise to photooxidants and to oxidation of co-emitted sulphur and nitrogen oxides. The monoterpenes in emissions from industries producing stone groundwood and thermomechanical pulp were similar in composition to that of the processed pulpwood from Norway spruce. The major monoterpenes were a-pinene (>50%) and b-pinene (~25%). The process emissions from a sulphite mill consisted mainly of p-cymene, formed from spruce monoterpenes by acid rearrangements. The terpene emissions from the barking of timber and pulpwood differed somewhat in composition from that of the wood. Increased proportions of b-phellandrene and myrcene were observed for Norway spruce. Oxidative decomposition and acid rearrangements of monoterpenes in the sampling cartridges were studied as major analytical difficulties. Pretreatment with thiosulphate and hydrogencarbonate prevented unwanted reactions of the terpenes.
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| 20. |
- Löfgren, Lars, 1964
(författare)
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Determination of Volatile Hydrocarbons in Urban Air
- 1992
-
Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- In the complex hydrocarbon mixture in urban air, the alkenes and arenes are of particular interest with respect to impact on health and environment. Knowledge of hydrocarbon concentrations in urban air is essential for the assessment and prevention of health hazards and photochemical oxidant formation. Hydrocarbons in urban air were sampled on specially made triple-layer adsorbent cartridges. Easily carried equipment was used for the sampling. After thermal desorption, the hydrocarbons were analyzed by gas chromatography. An aluminium oxide column effected the separation of C2-C6 alkenes. Detection was generally by flame ionization but optional photoionization detection was found to be advantageous for the selective detection of alkenes and alkadienes in the C3-C5 region. A recently introduced technique based on differential optical absorption spectroscopy (DOAS) was compared with the gas chromatographic method for the determination of benzene and toluene in air. Proportions and exposure levels of hazardous hydrocarbons were determined in urban air. Ethene, propene, 1,3-butadiene and benzene made up approximately 5, 2, 0.5 and 6 per cent by weight of non-methane hydrocarbons. The composition was different for cold-start and high-speed emissions. Among the four isomeric butenes, the 2-butenes were prominent in petrol vapour and methylpropene in exhaust. The composition of pentenes was similar in petrol vapour and petrol exhaust. Concentrations of butadiene, reflecting outdoor urban exposure, were in the range of 0.5-5 mg/m3. The exposure of commuters to 22 volatile aromatic hydrocarbons of petrol exhaust was 5-10 times higher in cars than in trains. Generally, urban roadside concentrations of hydrocarbons decreased more than 10-fold with increased distance from motor traffic.
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| 21. |
- Rydberg, Tomas, 1962
(författare)
-
Improved Environmental Performance of Products: Halocarbon Substitution, Packaging Development and Life Cycle Assessment
- 1994
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- Substitution of halocarbons and development of packaging were studied as examples of a product-oriented approach to environmental protection. A contribution to the development of the Life Cycle Assessment (LCA) methodology was made in order to assess the environmental performance of products. Alternatives to halocarbons were identified for most applications. Tests of release agents for epoxy moulding resulted in a water-borne agent being identified as a suitable substitute for a conventional product containing halocarbon solvent. In laboratory tests, petroleum solvents were found to be the best alternative to halocarbons in dry cleaning of textiles sensitive to water. From 1986 to 1991, the reduction in the use in Sweden of ozone-depleting halocarbons was 75% (as ODP), mostly due to substitution. The decrease in the use of halocarbon solvents was 60% (w/w) during the same period, largely due to loss prevention. The life cycle environmental performance of packaging for white goods was improved by 30% through redesign, as evaluated with the "Environmental theme method". A further 10% improvement was achieved by process improvements. Recycling of waste and introduction of reusable packaging were assessed further options. For high density polyethylene (HDPE) as packaging material, with no use phase included, material recycling (75%) was shown to improve environmental performance compared to landfilling by 30%. It was shown to be of significant importance how the system boundaries between the life cycle of the studied product and the related life cycles of other products are chosen. Incineration with heat recovery was found to be equally good as recycling for HDPE, provided the waste being incinerated was assumed to replace fuel oil as an energy source for district heating. With renewable fuel as the competing energy source, recycling was found to be much superior to incineration. Practices regarding other important choices were reviewed, pertaining to: boundaries between the technosphere and nature; geographical area and time horizon; and whether or not to include the production of capital goods. The relative environmental importance of pollutants was found to differ significantly in the "Ecological scarcity method", the "Environmental theme method" and the method for "Environmental priority strategies in product design", all being methods to be used in life cycle impact assessment. For example, the relative importance of CO2, SO2 and NOx for the three methods, based on Swedish data, was calculated as 1:200:250, 1:220:350 and 1:150:6100, respectively.
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| 22. |
- Wahlgren, Marie C, et al.
(författare)
-
Adsorption of globular model proteins to silica and methylated silica surfaces and their elutability by dodecyltrimethylammonium bromide
- 1993
-
Ingår i: Colloids and Surfaces A: Physicochemical and Engineering Aspects. - 0927-7757. ; 70:2, s. 139-149
-
Tidskriftsartikel (refereegranskat)abstract
- The interaction between a cationic surfactant (dodecyltrimethylammonium bromide) and six model proteins adsorbed on to methylated silica and silica surfaces was investigated. The proteins were bovine serum albumin, cytochrome c, β-lactoglobulin, α-lactalbumin, lysozyme and ovalbumin. The adsorption of the proteins at pH 7 and their subsequent removal by surfactant were studied by in situ ellipsometry. The degree of desorption upon dilution and the degree of elutability were compared and no relationship between these parameters could be found, which indicates that the mechanisms behind the two ways of protein removal are quite different. Further, the degree of elutability by surfactant was related to the physicochemical properties of the proteins. It was found that the size, charge, temperature of denaturation and adiabatic compressibility influenced the degree of elutability at the hydrophilic negatively charged silica surfaces for those of the model proteins that were still adsorbed after buffer rinsing. Negatively charged proteins with high denaturation temperatures, indicating high structural stability, did not adsorb on to this surface (ovalbumin) or adsorbed to a very low degree and were desorbed upon rinsing with buffer (β-lactoglobulin). All proteins adsorbed on to the hydrophobic methylated silica and the parameters that seemed to influence the degree of elutability were size and shell hydrophobicity of the proteins.
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| 23. |
- Wahlgren, M, et al.
(författare)
-
The Elutability of Fibrinogen by Sodium Dodecyl Sulphate and Akyltrimethylammonium Bromides.
- 1993
-
Ingår i: Colloids and Surfaces A: Physicochemical and Engineering Aspects. - 0927-7757. ; 70:2, s. 151-158
-
Tidskriftsartikel (refereegranskat)abstract
- The elutability of adsorbed fibrinogen by cationic surfactants of different chain lengths (dodecyltrimethylammonium bromide, tetradecyltrimethylammonium bromide, cetyltrimethylammonium bromide), and an anionic surfactant (sodium dodecyl sulphate (SDS)) was studied using in situ ellipsometry. The concentrations of the surfactants were twice the CMC in water and for fibrinogen, 0.4 mg ml−1. The investigation was carried out for two model surfaces: methylated silica (hydrophobic) and silica (hydrophilic and negatively charged, at pH 7). As a complement, a surface with a gradient in surface hydrophobicity was used. The end points of the gradient are similar to the methylated silica and silica surfaces with respect to hydrophobicity. All the surfactants adsorbed on the methylated silica surfaces, whereas only the cationic surfactants adsorbed on the silica surface. The adsorption of fibrinogen was 0.64 ± 0.03 μg cm−1 and 0.35 ± 0.03 μg cm−2 on the methylated silica and silica surfaces, respectively. Addition of surfactant led to a decrease in the amount of fibrinogen adsorbed on the methylated silica surface for all the surfactants, but only SDS affected the amounts adsorbed on the silica surfaces to any great extent. Despite the fact that the cationic surfactants adsorbed onto the silica surface, they did not affect the amount of fibrinogen adsorbed. The removal of protein decreased for the alkyltrimethylammonium bromides with increasing hydrophilicity of the gradient surfaces, and the amount of fibrinogen remaining after surfactant treatment decreased slightly for SDS. The effect of the chain length of the surfactant on elutability was small. The rate of removal of fibrinogen by the surfactants was found to be slower for SDS compared with the alkyltrimethylammonium bromides at the methylated silica surface, and at the hydrophobic end and in the intermediate part of the gradient.Adsorption from mixtures of surfactant and fibrinogen was also studied and the effects of cationic and anionic surfactants were quite different. The adsorption of fibrinogen was increased in the presence of the cationic surfactants, especially on the silica surface, but decreased in the presence of SDS. As surfactant adsorption onto clean surfaces is reversible with respect to dilution it might be assumed that the adsorbate mainly consists of fibrinogen. A trend was observed for the amounts of fibrinogen remaining after rinsing with buffer; the amounts increased with decreasing length of the surfactant hydrocarbon chain.
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| 24. |
- Lindstedt, Anja, et al.
(författare)
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High temperature catalytic reduction of nitrogen monoxide by carbon monoxide and hydrogen over La1-xSrxMO3 perovskites (M=Fe,Co) during reducing and oxidizing conditions
- 1994
-
Ingår i: Appl Catalysis A. - 0926-860X. ; 116:1-2, s. 109-126
-
Tidskriftsartikel (refereegranskat)abstract
- The catalytic activity of La1−xSrxMO3 perovskites (M = Fe or Co) was investigated for the reduction of nitrogen monoxide. The catalytic activity for the NO+CO and the NO+H2 reaction was investigated in a fixed bed reactor in the temperature interval 873–1223 K. The perovskites showed high activity for the reduction of nitrogen monoxide in the absence of oxygen even at 873 K. Hydrogen was less active than carbon monoxide as a reducing agent and the cobalt perovskites showed slightly higher activity than the iron perovskites in the lower temperature range. The reduction of nitrogen monoxide was concluded to proceed through the reduction of the surface by the reducing agent followed by adsorption and decomposition of nitrogen monoxide on the surface. The activated (reducing) perovskites were investigated by X-ray diffractometry. The cobalt perovskites were reduced to a compound of the K2NiF4 type, La2CoO4, while the iron perovskites retained their perovskite structure upon reduction. The perovskite structure of the cobalt perovskite was restored upon reoxidation of the La2CoO4 compound. The introduction of excess oxygen into the gas mixture decreased the nitrogen monoxide reduction level to zero. Nitrogen monoxide (1000 ppm) was completely reduced in a stoichiometric CO+O2 mixture (2% CO and 1% O2) over La0.8Sr0.2CoO3 at 1173 K. LaCoO3 showed high thermal stability in a helium atmosphere at 300–1223 K, while the perovskite was reduced to La2O3 and cobalt metal in a 10% CO+ He atmosphere.
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| 25. |
- Snis, Anders, et al.
(författare)
-
Abstraction of preadsorbed oxygen from CaO(100) by carbon monoxide
- 1994
-
Ingår i: Surf Sci Lett. - 0039-6028. ; 310:1-3
-
Tidskriftsartikel (refereegranskat)abstract
- The mechanism for abstraction of preadsorbed oxygen from CaO(100) by CO(g) to form CO2(g) is investigated by electronic structure calculations. The reaction mechanism is assumed to be the reverse of the one obtained for the decomposition of N2O(g) at CaO(100) [Surf. Sci 292 (1993) 317]. A 32 kcal/mol barrier for reaction is calculated. Adsorbed oxygen, Oads, to surface vibration frequencies in the range 840–930 cm−1 are calculated. These values are in qualitative agreement with experiment.
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