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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
and
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 (ACS)
external identifiers
  • wos:000181423000029
  • scopus:0037430356
  • pmid:12611528
ISSN
1520-510X
DOI
10.1021/ic0261068
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
d77d859a-02f5-4d73-9eaa-8a34bb969a56 (old id 128688)
date added to LUP
2016-04-01 12:36:35
date last changed
2023-01-03 19:04:15
@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 (ACS)}},
  series       = {{Inorganic Chemistry}},
  title        = {{The Electronic Spectrum of Re2Cl82-: A Theoretical Study}},
  url          = {{http://dx.doi.org/10.1021/ic0261068}},
  doi          = {{10.1021/ic0261068}},
  volume       = {{42}},
  year         = {{2003}},
}