The Relation Between the Open Shell Energy Functional in the Roothaan Method and the Symmetry of the System Full article
| Journal |
Theoretical and Experimental Chemistry
ISSN: 0040-5760 , E-ISSN: 1573-935X |
||||
|---|---|---|---|---|---|
| Output data | Year: 1987, Volume: 23, Number: 2, Pages: 123-128 Pages count : 6 DOI: 10.1007/BF00534571 | ||||
| Tags | Molecular System; Linear Molecule; Open Shell; Spin Moment; Atomic Shell | ||||
| Authors |
|
||||
| Affiliations |
|
Abstract:
The origin of terms not described in the Roothaan theory in molecular systems with one open shell is discussed. The appearance of these terms can be formally considered as a result of the splitting of the levels of the pN configuration of the atom (or the NπN of the linear molecule) in a low symmetry field. For the atomic shell of the pN state we obtained the concept of two-particle spinless density through the one-particle density, which allows the expression of the a and b coefficients in the corresponding Roothaan energy functional through the orbital and spin moments and the number of electrons.
Cite:
Plakhutin B.N.
, Klimko G.T.
, Mestechkin M.M.
, Zhidomirov G.M.
The Relation Between the Open Shell Energy Functional in the Roothaan Method and the Symmetry of the System
Theoretical and Experimental Chemistry. 1987. V.23. N2. P.123-128. DOI: 10.1007/BF00534571 Scopus РИНЦ OpenAlex
The Relation Between the Open Shell Energy Functional in the Roothaan Method and the Symmetry of the System
Theoretical and Experimental Chemistry. 1987. V.23. N2. P.123-128. DOI: 10.1007/BF00534571 Scopus РИНЦ OpenAlex
Original:
Плахутин Б.Н.
, Климко Г.Т.
, Местечкин М.М.
, Жидомиров Г.М.
О связи функционала энергии для открытой оболочки в методе Рутана с симметрией системы
Теоретическая и экспериментальная химия. 1987. Т.23. №2. С.129-134. WOS РИНЦ ANCAN
О связи функционала энергии для открытой оболочки в методе Рутана с симметрией системы
Теоретическая и экспериментальная химия. 1987. Т.23. №2. С.129-134. WOS РИНЦ ANCAN
Dates:
| Submitted: | Apr 22, 1986 |
| Published print: | Mar 1, 1987 |
Identifiers:
| Scopus: | 2-s2.0-34250103389 |
| Elibrary: | 28442490 |
| OpenAlex: | W2021246953 |