Theoretical Study of the A2Σ+-X2Π Transition of CCO-

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Title:Theoretical Study of the A2Σ+-X2Π Transition of CCO-
Creators:
Léonard, Céline
Panten, Dietmar
Rosmus, Pavel
Wyss, Muriel
Maier, John P.
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 66, 7, pp. 983-990
Uncontrolled Keywords:<i>Ab initio</i> calculations, Electronic transition, Vibrational wavefunctions, Franck-Condon approximation, Electronic absorption spectroscopy, Vibrational levels variational calculations, Electronic calculations

Abstract

Three-dimensional potential energy functions have been generated for the A<sup>2</sup>Σ<sup>+</sup> electronic state of C<sub>2</sub>O<sup>-</sup> using highly correlated electronic multi-reference configuration interaction wavefunctions. These were employed in variational calculations of the rovibrational states. The rotational constant has been calculated as <i>B</i><sub>e</sub> = 0.3960 cm<sup>-1</sup>, with R<sup>e</sup><sub>CO</sub> = 1.240 Å and R<sup>e</sup><sub>CC</sub>&nbsp;= 1.244 Å. Rovibrational levels for <i>J</i> = 0 and 1 are reported for energies up to about 4&nbsp;800 cm<sup>-1</sup>. Only weak anharmonic resonances are found in this energy region. The theoretically predicted A<sup>2</sup>Σ<sup>+</sup>←X<sup>2</sup>Π absorption spectrum is found to be in excellent agreement with the observed one in a neon matrix. <p>

Title:Theoretical Study of the A2Σ+-X2Π Transition of CCO-
Creators:
Léonard, Céline
Panten, Dietmar
Rosmus, Pavel
Wyss, Muriel
Maier, John P.
Uncontrolled Keywords:<i>Ab initio</i> calculations, Electronic transition, Vibrational wavefunctions, Franck-Condon approximation, Electronic absorption spectroscopy, Vibrational levels variational calculations, Electronic calculations
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:66
Number:7
Page Range:pp. 983-990
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20010983UNSPECIFIED
ID Code:1837
Item Type:Article
Deposited On:06 Feb 2009 17:13
Last Modified:06 Feb 2009 16:13

Citation

Léonard, Céline; Panten, Dietmar; Rosmus, Pavel; Wyss, Muriel; Maier, John P. (2001) Theoretical Study of the A2Σ+-X2Π Transition of CCO-. Collection of Czechoslovak Chemical Communications, 66 (7). pp. 983-990. ISSN 0010-0765

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