Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states - Part VI: Oxalyl bromide (COBr)2 and summary

I. A. Godunov; S. I. Bokarev; D. V. Maslov; N. N. Yakovlev

doi:10.1016/j.jms.2011.07.003

Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states - Part VI: Oxalyl bromide (COBr)₂ and summary

I. A. Godunov
, S. I. Bokarev
, D. V. Maslov
, N. N. Yakovlev

Moscow State University
University of Rostock

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The structure of oxalyl bromide (COBr)₂ in the ground and four lowest excited electronic states was theoretically investigated using the CASPT2/cc-pVTZ-DK method. Structural information obtained allowed the reassignment of the Ã^1Au←X̃ ^1Ag and ã^3Au←X̃ ^1Ag vibronic absorption spectra. Generalization of oxalyl halide structural data for the ground and excited electronic states is presented.

Original language	English
Pages (from-to)	201-210
Number of pages	10
Journal	Journal of Molecular Spectroscopy
Volume	269
Issue number	2
DOIs	https://doi.org/10.1016/j.jms.2011.07.003
State	Published - Oct 2011
Externally published	Yes

Keywords

Internal rotation
Oxalyl bromide
Vibronic spectra

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Godunov, I. A., Bokarev, S. I., Maslov, D. V., & Yakovlev, N. N. (2011). Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states - Part VI: Oxalyl bromide (COBr)₂ and summary. Journal of Molecular Spectroscopy, 269(2), 201-210. https://doi.org/10.1016/j.jms.2011.07.003

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title = "Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states - Part VI: Oxalyl bromide (COBr)2 and summary",

abstract = "The structure of oxalyl bromide (COBr)2 in the ground and four lowest excited electronic states was theoretically investigated using the CASPT2/cc-pVTZ-DK method. Structural information obtained allowed the reassignment of the {\~A}1Au←{\~X} 1Ag and {\~a}3Au←{\~X} 1Ag vibronic absorption spectra. Generalization of oxalyl halide structural data for the ground and excited electronic states is presented.",

keywords = "Internal rotation, Oxalyl bromide, Vibronic spectra",

author = "Godunov, \{I. A.\} and Bokarev, \{S. I.\} and Maslov, \{D. V.\} and Yakovlev, \{N. N.\}",

note = "Funding Information: This work was financially supported by the Russian Foundation for Basic Research – Grant No. 10-03-00716-a . ",

year = "2011",

month = oct,

doi = "10.1016/j.jms.2011.07.003",

language = "English",

volume = "269",

pages = "201--210",

journal = "Journal of Molecular Spectroscopy",

issn = "0022-2852",

publisher = "Academic Press Inc.",

number = "2",

}

Godunov, IA, Bokarev, SI, Maslov, DV & Yakovlev, NN 2011, 'Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states - Part VI: Oxalyl bromide (COBr)₂ and summary', Journal of Molecular Spectroscopy, vol. 269, no. 2, pp. 201-210. https://doi.org/10.1016/j.jms.2011.07.003

Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states - Part VI: Oxalyl bromide (COBr)₂ and summary. / Godunov, I. A.; Bokarev, S. I.; Maslov, D. V. et al.
In: Journal of Molecular Spectroscopy, Vol. 269, No. 2, 10.2011, p. 201-210.

Research output: Contribution to journal › Article › peer-review

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T1 - Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states - Part VI

T2 - Oxalyl bromide (COBr)2 and summary

AU - Godunov, I. A.

AU - Bokarev, S. I.

AU - Maslov, D. V.

AU - Yakovlev, N. N.

N1 - Funding Information: This work was financially supported by the Russian Foundation for Basic Research – Grant No. 10-03-00716-a .

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AB - The structure of oxalyl bromide (COBr)2 in the ground and four lowest excited electronic states was theoretically investigated using the CASPT2/cc-pVTZ-DK method. Structural information obtained allowed the reassignment of the Ã1Au←X̃ 1Ag and ã3Au←X̃ 1Ag vibronic absorption spectra. Generalization of oxalyl halide structural data for the ground and excited electronic states is presented.

KW - Internal rotation

KW - Oxalyl bromide

KW - Vibronic spectra

UR - https://www.scopus.com/pages/publications/80053569010

U2 - 10.1016/j.jms.2011.07.003

DO - 10.1016/j.jms.2011.07.003

M3 - Article

AN - SCOPUS:80053569010

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VL - 269

SP - 201

EP - 210

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

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