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The lowest-lying doublet electronic states of CoC - A theoretical study

Borin, AC ; Gobbo, JP and Roos, Björn LU (2006) In Chemical Physics Letters 418(4-6). p.311-316
Abstract
Multiconfigurational SCF and second-order perturbation theory have been employed to study seven low-lying electronic states of the CoC molecule (X-2 Sigma(+), A(2)Delta, B(2)Phi, C(2)Phi, D(2)Pi, E(2)Pi, and F(2)Sigma(+)). Three doublet electronic states have been described for the first time: B 2 (D C(2)Phi (R-0 = 1.617 angstrom, To = 10455 cm(-1). and a), = 1159 cm(-1)), and D(2)Pi (R-0 = 1.632 angstrom, T-0 = 8950 cm(-1), and omega(e) 993 cm(-1)), (R, = 1.618 angstrom, T-0 = 10767 cm(-1), and omega(e) = 1105 cm(-1)). The results support the previous assignment of the 13000-14500 cm-1 band to the E(2)Pi state but, unlike previous suggestions, we identify the (8 sigma(2)) (3 pi(4))(9 delta(1))(1 delta(3)) (4 pi(1)) electronic... (More)
Multiconfigurational SCF and second-order perturbation theory have been employed to study seven low-lying electronic states of the CoC molecule (X-2 Sigma(+), A(2)Delta, B(2)Phi, C(2)Phi, D(2)Pi, E(2)Pi, and F(2)Sigma(+)). Three doublet electronic states have been described for the first time: B 2 (D C(2)Phi (R-0 = 1.617 angstrom, To = 10455 cm(-1). and a), = 1159 cm(-1)), and D(2)Pi (R-0 = 1.632 angstrom, T-0 = 8950 cm(-1), and omega(e) 993 cm(-1)), (R, = 1.618 angstrom, T-0 = 10767 cm(-1), and omega(e) = 1105 cm(-1)). The results support the previous assignment of the 13000-14500 cm-1 band to the E(2)Pi state but, unlike previous suggestions, we identify the (8 sigma(2)) (3 pi(4))(9 delta(1))(1 delta(3)) (4 pi(1)) electronic configuration to be the most relevant for its description. We identify the experimentally observed [14.0](2)Sigma(+) state as the F(2)Sigma(+) electronic state of CoC. (c) 2005 Elsevier B.V. All rights reserved. (Less)
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
418
issue
4-6
pages
311 - 316
publisher
Elsevier
external identifiers
  • wos:000235104200004
  • scopus:31144479147
ISSN
0009-2614
DOI
10.1016/j.cplett.2005.10.141
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
7e4be5fb-064f-4e1e-acb2-2ae57760c135 (old id 418257)
date added to LUP
2016-04-01 15:51:22
date last changed
2023-02-22 19:47:00
@article{7e4be5fb-064f-4e1e-acb2-2ae57760c135,
  abstract     = {{Multiconfigurational SCF and second-order perturbation theory have been employed to study seven low-lying electronic states of the CoC molecule (X-2 Sigma(+), A(2)Delta, B(2)Phi, C(2)Phi, D(2)Pi, E(2)Pi, and F(2)Sigma(+)). Three doublet electronic states have been described for the first time: B 2 (D C(2)Phi (R-0 = 1.617 angstrom, To = 10455 cm(-1). and a), = 1159 cm(-1)), and D(2)Pi (R-0 = 1.632 angstrom, T-0 = 8950 cm(-1), and omega(e) 993 cm(-1)), (R, = 1.618 angstrom, T-0 = 10767 cm(-1), and omega(e) = 1105 cm(-1)). The results support the previous assignment of the 13000-14500 cm-1 band to the E(2)Pi state but, unlike previous suggestions, we identify the (8 sigma(2)) (3 pi(4))(9 delta(1))(1 delta(3)) (4 pi(1)) electronic configuration to be the most relevant for its description. We identify the experimentally observed [14.0](2)Sigma(+) state as the F(2)Sigma(+) electronic state of CoC. (c) 2005 Elsevier B.V. All rights reserved.}},
  author       = {{Borin, AC and Gobbo, JP and Roos, Björn}},
  issn         = {{0009-2614}},
  language     = {{eng}},
  number       = {{4-6}},
  pages        = {{311--316}},
  publisher    = {{Elsevier}},
  series       = {{Chemical Physics Letters}},
  title        = {{The lowest-lying doublet electronic states of CoC - A theoretical study}},
  url          = {{http://dx.doi.org/10.1016/j.cplett.2005.10.141}},
  doi          = {{10.1016/j.cplett.2005.10.141}},
  volume       = {{418}},
  year         = {{2006}},
}