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The Electronic Spectrum of Re2Cl82-: A Theoretical Study

Gagliardi, L and Roos, Björn LU (2003) In Inorganic Chemistry 42(5). p.1599-1603
Abstract
One of the prototype compounds for metal-metal multiple bonding, the Re2Cl82- ion, has been studied theoretically using multiconfigurational quantum chemical methods. The molecular structure of the ground state has been determined. It is shown that the effective bond order of the Re-Re bond is close to three, due to the weakness of, in particular, the bond. The electronic spectrum has been calculated with the inclusion of spin-orbit coupling. Observed spectral features have been reproduced with good accuracy, and a number of new assignments are suggested.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Inorganic Chemistry
volume
42
issue
5
pages
1599 - 1603
publisher
The American Chemical Society
external identifiers
  • wos:000181423000029
  • scopus:0037430356
ISSN
1520-510X
DOI
10.1021/ic0261068
language
English
LU publication?
yes
id
d77d859a-02f5-4d73-9eaa-8a34bb969a56 (old id 128688)
date added to LUP
2007-07-17 09:46:00
date last changed
2018-01-07 06:24:58
@article{d77d859a-02f5-4d73-9eaa-8a34bb969a56,
  abstract     = {One of the prototype compounds for metal-metal multiple bonding, the Re2Cl82- ion, has been studied theoretically using multiconfigurational quantum chemical methods. The molecular structure of the ground state has been determined. It is shown that the effective bond order of the Re-Re bond is close to three, due to the weakness of, in particular, the bond. The electronic spectrum has been calculated with the inclusion of spin-orbit coupling. Observed spectral features have been reproduced with good accuracy, and a number of new assignments are suggested.},
  author       = {Gagliardi, L and Roos, Björn},
  issn         = {1520-510X},
  language     = {eng},
  number       = {5},
  pages        = {1599--1603},
  publisher    = {The American Chemical Society},
  series       = {Inorganic Chemistry},
  title        = {The Electronic Spectrum of Re2Cl82-: A Theoretical Study},
  url          = {http://dx.doi.org/10.1021/ic0261068},
  volume       = {42},
  year         = {2003},
}