Study of ground state and some low-lying excited states of formaldehyde molecule by CNDO/VN-1 method

E. I. Cheglokov, A. F. Terpugova, B. F. Samsonov, V. A. Kilin

Research output: Contribution to journalArticle

Abstract

The semiempirical CNDO/VN-1 method presented for calculating the excited states of molecules permits both the ground state and excited states to be considered with one parametrization. The equilibrium geometry is calculated for the ground state1A1 and excited states3A2,1A2, and3A1 of the formaldehyde molecule. The results of calculation are in good agreement with experimental data. The frequencies of electronic transitions are calculated for radiation and absorption.

Original languageEnglish
Pages (from-to)726-730
Number of pages5
JournalSoviet Physics Journal
Volume21
Issue number6
DOIs
Publication statusPublished - Jun 1978

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formaldehyde
ground state
excitation
molecules
radiation
geometry
electronics

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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Study of ground state and some low-lying excited states of formaldehyde molecule by CNDO/VN-1 method. / Cheglokov, E. I.; Terpugova, A. F.; Samsonov, B. F.; Kilin, V. A.

In: Soviet Physics Journal, Vol. 21, No. 6, 06.1978, p. 726-730.

Research output: Contribution to journalArticle

Cheglokov, E. I. ; Terpugova, A. F. ; Samsonov, B. F. ; Kilin, V. A. / Study of ground state and some low-lying excited states of formaldehyde molecule by CNDO/VN-1 method. In: Soviet Physics Journal. 1978 ; Vol. 21, No. 6. pp. 726-730.
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