Published January 1987
| Version v1
Journal article
Restricted Hartree-Fock method for open shells; self-consistency and Koopmans' theorem
Description
Numerical solution of the restricted Hartree-Fock (RHF) equations for radicals is achieved by iteration, where Koopman's theorem is applied to a freely varied closed shell. The procedure exhibits good convergence, characteristic of the unrestricted Hartree-Fock (UHF) method. They present a comparative discussion of the π-electron properties of long polyene-radicals and aromatic radicals, obtained by the RHF and UHF methods
Additional details
Publishing Information
- Journal Title
- J. Struct. Chem. (Engl. Transl.)
- Journal Volume
- 27
- Journal Issue
- 4
- Series
- J. Struct. Chem. (Engl. Transl.).
- Journal Page Range
- 510-516
- ISSN
- 0022-4766
- CODEN
- JSTCA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 19039667
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Translation
- Descriptors DEI
- AROMATICS; ATOMIC MODELS; CONVERGENCE; DENSITY MATRIX; ELECTRON CORRELATION; ELECTRON DENSITY; ELECTRONIC STRUCTURE; HARTREE-FOCK METHOD; ITERATIVE METHODS; MOLECULAR ORBITAL METHOD; MOLECULES; NUMERICAL SOLUTION; POLYENES; QUANTUM MECHANICS; RADICALS; SELF-CONSISTENT FIELD; SPIN; SPIN ORIENTATION; WAVE FUNCTIONS
- Descriptors DEC
- ANGULAR MOMENTUM; CORRELATIONS; FUNCTIONS; HYDROCARBONS; MATHEMATICAL MODELS; MATRICES; MECHANICS; ORGANIC COMPOUNDS; ORIENTATION; PARTICLE PROPERTIES
Optional Information
- Notes
- Translated from Zh. Strukt. Khim.; 27: No. 4, 10-17(Jul-Aug 1986).