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

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

Division for Mathematics and Computer Sciences

Research output: Contribution to journal › Article

Abstract

The semiempirical CNDO/V^N-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	https://doi.org/10.1007/BF00936679
Publication status	Published - Jun 1978

Fingerprint

ASJC Scopus subject areas

Physics and Astronomy(all)

Cite this

Cheglokov, E. I., Terpugova, A. F., Samsonov, B. F., & Kilin, V. A. (1978). Study of ground state and some low-lying excited states of formaldehyde molecule by CNDO/V^N-1 method. Soviet Physics Journal, 21(6), 726-730. https://doi.org/10.1007/BF00936679

@article{0ac8fac6b4874d8d9e7456a2145600a1,

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

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.",

author = "Cheglokov, {E. I.} and Terpugova, {A. F.} and Samsonov, {B. F.} and Kilin, {V. A.}",

year = "1978",

month = "6",

doi = "10.1007/BF00936679",

language = "English",

volume = "21",

pages = "726--730",

journal = "Russian Physics Journal",

issn = "1064-8887",

publisher = "Consultants Bureau",

number = "6",

}

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

AN - SCOPUS:34250263067

VL - 21

SP - 726

EP - 730

JO - Russian Physics Journal

JF - Russian Physics Journal

SN - 1064-8887

IS - 6

ER -

Access to Document

10.1007/BF00936679