Asymmetric SCF Coupling Coefficients for Highly Symmetric Open-Shell Molecules Full article
| Journal |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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| Output data | Year: 1995, Volume: 232, Number: 3, Pages: 247-252 Pages count : 6 DOI: 10.1016/0009-2614(94)01350-5 | ||
| Tags | OPERATOR METHOD; ATOMS; IONS | ||
| Authors |
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| Affiliations |
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Funding (1)
| 1 | Russian Foundation for Basic Research | 93-03-4825 |
Abstract:
Vector coupling coefficients (VCC), a,.n and bran, appearing in the restricted open-shell Hartree-Fock (ROHF) method, are known to be symmetric: Amn = Anm,, and Bmn = Bnm. We present the results of non-empirical SCF calculations on the states of the methane dication CH 4 2+, showing the validity of the use of non-symmetric VCC as well. A similar conclusion has been made in calculations on transition metal atoms. Although the SCF results based on the non-symmetric VCC are correct in both the molecular and atomic cases, this conclusion in itself is in contradiction with existing ROHF theory. A brief discussion of this contradiction is presented.
Cite:
Plakhutin B.N.
, Arbuznikov A.V.
Asymmetric SCF Coupling Coefficients for Highly Symmetric Open-Shell Molecules
Chemical Physics Letters. 1995. V.232. N3. P.247-252. DOI: 10.1016/0009-2614(94)01350-5 WOS Scopus РИНЦ ANCAN OpenAlex
Asymmetric SCF Coupling Coefficients for Highly Symmetric Open-Shell Molecules
Chemical Physics Letters. 1995. V.232. N3. P.247-252. DOI: 10.1016/0009-2614(94)01350-5 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Aug 25, 1994 |
| Accepted: | Oct 17, 1994 |
| Published print: | Jan 13, 1995 |
| Published online: | Jan 20, 2000 |
Identifiers:
| Web of science: | WOS:A1995QC33700011 |
| Scopus: | 2-s2.0-0011668716 |
| Elibrary: | 27988541 |
| Chemical Abstracts: | 1995:298241 |
| Chemical Abstracts (print): | 122:104995 |
| OpenAlex: | W2076706754 |