Sökning: WFRF:(Andersson Stefan 1973) >
Comparison of quant...
Comparison of quantum dynamics and quantum transition state theory estimates of the H + CH4 reaction rate.
-
- Andersson, Stefan, 1973 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry
-
- Nyman, Gunnar, 1957 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry
-
Arnaldsson, Andri (författare)
-
visa fler...
-
Manthe, Uwe (författare)
-
Jónsson, Hannes (författare)
-
visa färre...
-
(creator_code:org_t)
- 2009-03-10
- 2009
- Engelska.
-
Ingår i: The journal of physical chemistry. A. - : American Chemical Society (ACS). - 1520-5215 .- 1089-5639. ; 113:16, s. 4468-78
- Relaterad länk:
-
https://notendur.hi....
-
visa fler...
-
https://gup.ub.gu.se...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- Thermal rate constants are calculated for the H + CH(4) --> CH(3) + H(2) reaction employing the potential energy surface of Espinosa-Garcia (Espinosa-Garcia, J. J. Chem. Phys. 2002, 116, 10664). Two theoretical approaches are used. First, we employ the multiconfigurational time-dependent Hartree method combined with flux correlation functions. In this way rate constants in the range 225-400 K are obtained and compared with previous results using the same theoretical method but the potential energy surface of Wu et al. (Wu, T.; Werner, H.-J.; Manthe, U. Science 2004, 306, 2227). It is found that the Espinosa-Garcia surface results in larger rate constants. Second, a harmonic quantum transition state theory (HQTST) implementation of instanton theory is used to obtain rate constants in a temperature interval from 20 K up to the crossover temperature at 296 K. The HQTST estimates are larger than MCTDH ones by a factor of about three in the common temperature range. Comparison is also made with various tunneling corrections to transition state theory and quantum instanton theory.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas