Ab initio CI calculation of the vibrational structure of the 1(nπ∗) transition in formaldehyde

J.M.F. van Dijk, M.J.H. Kemper, J.H.M. Kerp, H.M. Buck

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Abstract

This paper reports an ab initio CI calculation of the radiative 1A1¿1A2 transition of H2CO and D2CO. Throughout the calculation the electronic wavefunctions and transition moments are explicitly calculated as functions of the nuclear geometry, contrary to the conventional Herzberg–Teller approach. The evaluation of the vibrational wavefunctions and integrals was made numerically. The results show that the excited state frequency for mode 3 has to be reassigned and that the calculated vibrational structure agrees well with the experimental intensities.
Original languageEnglish
Pages (from-to)2453-2461
Number of pages9
JournalJournal of Chemical Physics
Volume69
Issue number6
DOIs
Publication statusPublished - 1978

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