Calculation of IR spectra of highly excited CHF2Cl, CH3CH2Cl, and HCOOH molecules

Citation
Sr. Gorelik et al., Calculation of IR spectra of highly excited CHF2Cl, CH3CH2Cl, and HCOOH molecules, CHEM PHYS R, 17(11), 1999, pp. 2021-2040
Citations number
39
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS REPORTS
ISSN journal
10741550 → ACNP
Volume
17
Issue
11
Year of publication
1999
Pages
2021 - 2040
Database
ISI
SICI code
1074-1550(1999)17:11<2021:COISOH>2.0.ZU;2-1
Abstract
IR absorption spectra of stretching C-H and C=O vibrations of CHF2Cl, C2H5C l, and HCOOH molecules possessing a considerable store of vibrational energ y are calculated. Calculations are based on simple one-by-one examination o f all the vibrational states of a given energy. The range of validity of th e computational method is discussed. The results of calculations are compar ed on a qualitative level with the experimental data on IR multiple photon dissociation of the aforesaid molecules.