Group-Theoretical Analysis of the Electronic Structure Data for Molecular Ions C60N± (Ih) Derived from Multipole Expansion of the Coulomb Interelectronic Interactions Full article
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Journal of Chemical Physics
ISSN: 0021-9606 , E-ISSN: 1089-7690 |
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| Output data | Year: 2003, Volume: 119, Number: 21, Pages: 11429-11436 Pages count : 8 DOI: 10.1063/1.1623471 | ||
| Tags | Approximation theory; Ions; Molecular dynamics; Numerical methods | ||
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| Affiliations |
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Funding (1)
| 1 | Russian Foundation for Basic Research | 03-03-32169 |
Abstract:
The paper presents a group-theoretical analysis of the new approach to calculating molecular ions C-60(N+/-) (I-h) based on the multipole expansion of interelectronic interactions and of the results of calculations presented by Nikolaev and Michel (NM) [J. Chem. Phys. 117, 4761 (2002)]. By combining the NM method with the theory of "integral invariants" developed by Plakhutin and Judd & Lo, we represent the basic formulas and quantities of the former method in the symmetry-reduced form corresponding to a full separation of variables. This enables us to derive two general relationships between multipole expansion data for complementary configurations, electronic gamma(N) and hole (gamma(+))(N). These relationships are used to correct the numerical data (coefficients of the multipole expansion and the energies of the states) presented by NM for the hole configurations (t(1u)(+))(N) and (h(u)(+))(N). Some new possible applications of the modified (symmetry-reduced) NM method are discussed. (C) 2003 American Institute of Physics.
Cite:
Plakhutin B.N.
Group-Theoretical Analysis of the Electronic Structure Data for Molecular Ions C60N± (Ih) Derived from Multipole Expansion of the Coulomb Interelectronic Interactions
Journal of Chemical Physics. 2003. V.119. N21. P.11429-11436. DOI: 10.1063/1.1623471 WOS Scopus РИНЦ ANCAN OpenAlex
Group-Theoretical Analysis of the Electronic Structure Data for Molecular Ions C60N± (Ih) Derived from Multipole Expansion of the Coulomb Interelectronic Interactions
Journal of Chemical Physics. 2003. V.119. N21. P.11429-11436. DOI: 10.1063/1.1623471 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Mar 27, 2003 |
| Accepted: | Sep 10, 2003 |
| Published print: | Dec 1, 2003 |
Identifiers:
| Web of science: | WOS:000186492900049 |
| Scopus: | 2-s2.0-0346149998 |
| Elibrary: | 13430875 |
| Chemical Abstracts: | 2003:898579 |
| Chemical Abstracts (print): | 140:99849 |
| OpenAlex: | W1966045559 |