The Electronic Spectrum of Re2Cl82-: A Theoretical Study
(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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https://lup.lub.lu.se/record/128688
- author
- Gagliardi, L and Roos, Björn LU
- organization
- publishing date
- 2003
- 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}}, }