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A theoretical study of the binding and electronic spectrum of the Mo-2 molecule

Borin, Antonio Carlos ; Gobbo, Joao Paulo and Roos, Björn LU (2008) In Chemical Physics 343(2-3). p.210-216
Abstract
Multiconfigurational SCF and second-order perturbation theory have been employed to study seven low-lying singlet and triplet electronic states of the Mo-2 molecule. The bond order of the ground state has been analyzed based on the effective bond order (EBO), indicating that a fully developed sextuple bond is formed between the two Mo atoms. The experimentally observed excited states a(3)Sigma(+)(u) and A(1)Sigma(+)(u) have been determined and the so-called (3)Lambda excited state identified as the b(3)Sigma(+)(u) state, in agreement with experimental expectations.
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
excited electronic states, molybdenum dimer, metal-metal multiple bond
in
Chemical Physics
volume
343
issue
2-3
pages
210 - 216
publisher
Elsevier
external identifiers
  • wos:000253622400009
  • scopus:38849192548
ISSN
0301-0104
DOI
10.1016/j.chemphys.2007.05.028
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
98c3dd08-3486-4ba6-aed0-118e468549a6 (old id 1193633)
date added to LUP
2016-04-01 14:49:07
date last changed
2023-04-07 04:11:16
@article{98c3dd08-3486-4ba6-aed0-118e468549a6,
  abstract     = {{Multiconfigurational SCF and second-order perturbation theory have been employed to study seven low-lying singlet and triplet electronic states of the Mo-2 molecule. The bond order of the ground state has been analyzed based on the effective bond order (EBO), indicating that a fully developed sextuple bond is formed between the two Mo atoms. The experimentally observed excited states a(3)Sigma(+)(u) and A(1)Sigma(+)(u) have been determined and the so-called (3)Lambda excited state identified as the b(3)Sigma(+)(u) state, in agreement with experimental expectations.}},
  author       = {{Borin, Antonio Carlos and Gobbo, Joao Paulo and Roos, Björn}},
  issn         = {{0301-0104}},
  keywords     = {{excited electronic states; molybdenum dimer; metal-metal multiple bond}},
  language     = {{eng}},
  number       = {{2-3}},
  pages        = {{210--216}},
  publisher    = {{Elsevier}},
  series       = {{Chemical Physics}},
  title        = {{A theoretical study of the binding and electronic spectrum of the Mo-2 molecule}},
  url          = {{http://dx.doi.org/10.1016/j.chemphys.2007.05.028}},
  doi          = {{10.1016/j.chemphys.2007.05.028}},
  volume       = {{343}},
  year         = {{2008}},
}