Spectrum of States in Icosahedral Structures of the Electronic Configuration gn (N = 1–7). 2. Ab initio Calculation of the c20 (I h ) Molecule and Its Anions Full article
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 1997, Volume: 38, Number: 4, Pages: 501-510 Pages count : 10 DOI: 10.1007/BF02762730 | ||
| Tags | COUPLING OPERATOR METHOD; OPEN-SHELL; COEFFICIENTS; IONS; FULLERENE; ABINITIO; SYMMETRY; C28; CA | ||
| Authors |
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| Affiliations |
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Funding (2)
| 1 | Russian Foundation for Basic Research | 96-03-01167 |
| 2 | Russian Foundation for Basic Research | 96-03-34035 |
Abstract:
Ab initio 4- 31G calculations of the C20 (Ih) molecule and its onions in different spectroscopic states arising from the ground electronic configuration gN are reported. The purpose of these calculations is an independent (quantum chemical) verification of the invariant expansions for the energy obtained in the previous work [15], in particular, of the conclusion derived from these expansions that states with different symmetries in the gN (I, Ih) configuration are degenerate.
Cite:
Plakhutin B.N.
, Arbuznikov A.V.
Spectrum of States in Icosahedral Structures of the Electronic Configuration gn (N = 1–7). 2. Ab initio Calculation of the c20 (I h ) Molecule and Its Anions
Journal of Structural Chemistry. 1997. V.38. N4. P.501-510. DOI: 10.1007/BF02762730 WOS Scopus РИНЦ ANCAN OpenAlex
Spectrum of States in Icosahedral Structures of the Electronic Configuration gn (N = 1–7). 2. Ab initio Calculation of the c20 (I h ) Molecule and Its Anions
Journal of Structural Chemistry. 1997. V.38. N4. P.501-510. DOI: 10.1007/BF02762730 WOS Scopus РИНЦ ANCAN OpenAlex
Original:
Плахутин Б.Н.
, Арбузников А.В.
Спектр состояний в структурах икосаэдрической симметрии с электронной конфигурацией GN(N=1÷7). 2. Неэмпирический расчет молекулы C20(IH) и ее анионов
Журнал структурной химии. 1997. Т.38. №4. С.605-615. РИНЦ
Спектр состояний в структурах икосаэдрической симметрии с электронной конфигурацией GN(N=1÷7). 2. Неэмпирический расчет молекулы C20(IH) и ее анионов
Журнал структурной химии. 1997. Т.38. №4. С.605-615. РИНЦ
Dates:
| Submitted: | Dec 2, 1996 |
| Published print: | Jul 1, 1997 |
Identifiers:
| Web of science: | WOS:000071572500001 |
| Scopus: | 2-s2.0-27344441232 |
| Elibrary: | 13250203 |
| Chemical Abstracts: | 1998:61955 |
| Chemical Abstracts (print): | 128:196823 |
| OpenAlex: | W2319552368 |