SCF calculations of the CH-stretching overtone intensities in dichloromethane within the local mode model
1986; American Institute of Physics; Volume: 85; Issue: 6 Linguagem: Inglês
10.1063/1.450969
ISSN1520-9032
AutoresAllan W. Tarr, David J. Swanton, Bryan R. Henry,
Tópico(s)Advanced Chemical Physics Studies
ResumoOscillator strengths for the CH-stretching components of the overtone spectrum of dichloromethane are calculated for ΔvCH ≤4. The calculations use local mode theory to obtain the vibrational wave functions and SCF theory, with a number of different basis sets, to obtain the dipole moment functions. A comparison with experimental results shows the calculations can reproduce the relative ordering of the oscillator strengths as a function of the particular vibrational state, and give a reasonably quantitative account of the magnitude of the intensities, even with simple split-valence basis sets.
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