Quantum-mechanical calculations of the dynamic polarizability of atoms and molecules

Journal Article · Tue Jul 01 04:00:00 EDT 1986 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00763583· OSTI ID:6147668

Kukanov, M A; Malykhanov, Yu B

Two variants of nonstationary perturbation theory are commonly used in the quantum-mechanical calculations of the dynamic polarizability of atomic and molecular systems within the one-electron approximation. These are the nonstationary bound Hartree-Fock perturbation theory and nonstationary variational perturbation theory combined with the method of superposition of singly excited configurations. In order to obtain stable results for dynamic polarizability for small as opposed to polyatomic molecules in nonempirical calculations atomic orbital basis sets containing several tens of Gaussian functions are required. The spectral decomposition method in this case requires requires a vast amount of computer time. In this paper the authors have developed an iterative method of solution for the two perturbation theory variants in which the transformation of integrals has to be performed only for two indices and consequently results in a reduction of computer time required. In addition, they have successfully used basis sets containing more than forty Gaussian orbitals in their simulation of the dynamic polarizability of small molecules.

• Research Organization: M.E. Evsev'ev Mordovian Pedagogical State Univ., USSR
• OSTI ID: 6147668
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 27:1; ISSN JSTCA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKANES
AMMONIA
ANGULAR MOMENTUM
ATOMIC MODELS
ATOMS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON MONOXIDE
CARBON OXIDES
CAUCHY PROBLEM
CHALCOGENIDES
COMPARATIVE EVALUATIONS
EFFICIENCY
ELECTRONIC STRUCTURE
ELEMENTS
FUNCTIONS
GAUSS FUNCTION
HARTREE-FOCK METHOD
HYDRIDES
HYDROCARBONS
HYDROGEN
HYDROGEN COMPOUNDS
ITERATIVE METHODS
MATHEMATICAL MODELS
MECHANICS
METHANE
MOLECULES
NITROGEN
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NONMETALS
ORGANIC COMPOUNDS
ORIENTATION
OSCILLATOR STRENGTHS
OXIDES
OXYGEN COMPOUNDS
PARTICLE PROPERTIES
PERTURBATION THEORY
QUANTUM MECHANICS
RANDOM PHASE APPROXIMATION
SPIN
SPIN ORIENTATION
VARIATIONAL METHODS
WATER