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N-K near edge x-ray...
N-K near edge x-ray absorption fine structures of acetonitrile in gas phase
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Carniato, Stéphane (författare)
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Taïeb, Richard (författare)
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Kukk, Edwin (författare)
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- Luo, Yi (författare)
- KTH,Teoretisk kemi
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- Brena, Barbara (författare)
- KTH,Teoretisk kemi
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(creator_code:org_t)
- AIP Publishing, 2005
- 2005
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 123:21, s. 214301-
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The dynamic processes of N(1s) core-hole excitation in gas-phase CH3CN molecule have been studied at both Hartree-Fock and hybrid density-functional theory levels. The vibrational structure is analyzed for fully optimized core-excited states. Frank-Condon factors are obtained using the linear coupling model for various potential surfaces. It is found that the vibrational profile of the N-K absorption can be largely described by a summation of two vibrational progressions: a structure-rich profile of nu((CN)) stretching mode and a large envelope of congestioned vibrational levels related to the strong (-C-CN) terminal bending bond. Excellent agreement between theoretical and experimental spectra is obtained.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Electric excitation
- Mathematical models
- Nitrogen compounds
- Optimization
- Probability density function
- X ray analysis
- Theoretical chemistry
- Teoretisk kemi
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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