Absolute intensities of CH-stretching overtones in chloroform and deuterochloroform
1989; Elsevier BV; Volume: 154; Issue: 3 Linguagem: Inglês
10.1016/0009-2614(89)87462-7
ISSN1873-4448
AutoresAllan W. Tarr, Francesco Zerbetto,
Tópico(s)Advanced Chemical Physics Studies
ResumoAbsolute intensities are calculated for the fundamental and overtone bands of the CH-stretching local mode in chloroform and chloroform-d1. The transition dipole moment is expanded in terms of displacement of the CH bond length and involves matrix elements of powers of the displacement and dipole moment derivatives. Dipole moment derivatives are determined from sets of dipole moments by a procedure which avoids making assumptions concerning the shape of the dipole moment function. The sets of dipole moments are obtained from ab initio calculations that employ a variety of basis sets. Vibrational states are described in terms of Morse oscillator wavefunctions and their matrix elements are calculated by numerical integration.
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