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

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

ASJC Scopus subject areas

Physics and Astronomy(all)

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10.1007/BF00936679

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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

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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 = jun,

doi = "10.1007/BF00936679",

language = "English",

volume = "21",

pages = "726--730",

journal = "Russian Physics Journal",

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AU - Cheglokov, E. I.

AU - Terpugova, A. F.

AU - Samsonov, B. F.

AU - Kilin, V. A.

PY - 1978/6

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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.

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