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 language | English |
|---|---|
| Pages (from-to) | 726-730 |
| Number of pages | 5 |
| Journal | Soviet Physics Journal |
| Volume | 21 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - Jun 1978 |
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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 journal › Article
}
TY - JOUR
T1 - Study of ground state and some low-lying excited states of formaldehyde molecule by CNDO/VN-1 method
AU - Cheglokov, E. I.
AU - Terpugova, A. F.
AU - Samsonov, B. F.
AU - Kilin, V. A.
PY - 1978/6
Y1 - 1978/6
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=34250263067&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=34250263067&partnerID=8YFLogxK
U2 - 10.1007/BF00936679
DO - 10.1007/BF00936679
M3 - Article
VL - 21
SP - 726
EP - 730
JO - Russian Physics Journal
JF - Russian Physics Journal
SN - 1064-8887
IS - 6
ER -