Advanced

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.
Please use this url to cite or link to this publication:
author
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
id
98c3dd08-3486-4ba6-aed0-118e468549a6 (old id 1193633)
date added to LUP
2008-09-09 09:05:25
date last changed
2017-07-30 04:21:27
@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},
  keyword      = {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},
  volume       = {343},
  year         = {2008},
}