The lowestlying doublet electronic states of CoC  A theoretical study
(2006) In Chemical Physics Letters 418(46). p.311316 Abstract
 Multiconfigurational SCF and secondorder perturbation theory have been employed to study seven lowlying electronic states of the CoC molecule (X2 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 (R0 = 1.617 angstrom, To = 10455 cm(1). and a), = 1159 cm(1)), and D(2)Pi (R0 = 1.632 angstrom, T0 = 8950 cm(1), and omega(e) 993 cm(1)), (R, = 1.618 angstrom, T0 = 10767 cm(1), and omega(e) = 1105 cm(1)). The results support the previous assignment of the 1300014500 cm1 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 secondorder perturbation theory have been employed to study seven lowlying electronic states of the CoC molecule (X2 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 (R0 = 1.617 angstrom, To = 10455 cm(1). and a), = 1159 cm(1)), and D(2)Pi (R0 = 1.632 angstrom, T0 = 8950 cm(1), and omega(e) 993 cm(1)), (R, = 1.618 angstrom, T0 = 10767 cm(1), and omega(e) = 1105 cm(1)). The results support the previous assignment of the 1300014500 cm1 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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/418257
 author
 Borin, AC ; Gobbo, JP and Roos, Björn ^{LU}
 organization
 publishing date
 2006
 type
 Contribution to journal
 publication status
 published
 subject
 in
 Chemical Physics Letters
 volume
 418
 issue
 46
 pages
 311  316
 publisher
 Elsevier
 external identifiers

 wos:000235104200004
 scopus:31144479147
 ISSN
 00092614
 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
 7e4be5fb064f4e1eacb22ae57760c135 (old id 418257)
 date added to LUP
 20160401 15:51:22
 date last changed
 20230222 19:47:00
@article{7e4be5fb064f4e1eacb22ae57760c135, abstract = {{Multiconfigurational SCF and secondorder perturbation theory have been employed to study seven lowlying electronic states of the CoC molecule (X2 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 (R0 = 1.617 angstrom, To = 10455 cm(1). and a), = 1159 cm(1)), and D(2)Pi (R0 = 1.632 angstrom, T0 = 8950 cm(1), and omega(e) 993 cm(1)), (R, = 1.618 angstrom, T0 = 10767 cm(1), and omega(e) = 1105 cm(1)). The results support the previous assignment of the 1300014500 cm1 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 = {{00092614}}, language = {{eng}}, number = {{46}}, pages = {{311316}}, publisher = {{Elsevier}}, series = {{Chemical Physics Letters}}, title = {{The lowestlying 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}}, }