Nonstationary perturbation theory for open-shell molecules (in Russian)
Journal Article
·
· Theor. Exp. Chem. (Engl. Transl.); (United States)
Nonstationary perturbation theory equations have been obtained for open-shell molecules. The equations were formulated in terms of a density matrix in the MO-LCAO method. The first variant is coupled perturbation theory in the frame-work of the restricted Hartree-Fock method for open shells, and the second variant is variational perturbation theory for ground and excited electronic states of molecules, in which the perturbed wave function of the system is constructed in the form of a superposition of the ground and singly excited configurations composed of the Hartree-Fock orbitals of the open shell. A calculation of the Cauchy moments of the dynamic dipole polarizability of several molecules of conjugated open-shell hydrocarbons, viz., doublet states of odd alternant hydrocarbons, as well as triplet excited states and doublet states of radical ions of even alternant hydrocarbons, has been carried out in the framework of both methods.
- Research Organization:
- Mordovian State Pedagogical Institute, Saransk, USSR
- OSTI ID:
- 5895091
- Journal Information:
- Theor. Exp. Chem. (Engl. Transl.); (United States), Journal Name: Theor. Exp. Chem. (Engl. Transl.); (United States) Vol. 21:1; ISSN TEXCA
- Country of Publication:
- United States
- Language:
- Russian
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Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
CAUCHY PROBLEM
CONFIGURATION INTERACTION
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
FUNCTIONS
GROUND STATES
HARTREE-FOCK METHOD
HYDROCARBONS
LCAO METHOD
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MECHANICS
MOLECULAR ORBITAL METHOD
MOLECULES
ORGANIC COMPOUNDS
ORIENTATION
PERTURBATION THEORY
POLYATOMIC MOLECULES
QUANTUM MECHANICS
QUANTUM OPERATORS
SPIN ORIENTATION
VARIATIONAL METHODS
WAVE FUNCTIONS
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
CAUCHY PROBLEM
CONFIGURATION INTERACTION
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
FUNCTIONS
GROUND STATES
HARTREE-FOCK METHOD
HYDROCARBONS
LCAO METHOD
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MECHANICS
MOLECULAR ORBITAL METHOD
MOLECULES
ORGANIC COMPOUNDS
ORIENTATION
PERTURBATION THEORY
POLYATOMIC MOLECULES
QUANTUM MECHANICS
QUANTUM OPERATORS
SPIN ORIENTATION
VARIATIONAL METHODS
WAVE FUNCTIONS