Electron correlation in molecular many-electron systems by diagrammatic many-body perturbation theory: Correlation energies and dipole polarizabilities of the hydrogen molecule

Journal Article · Thu Mar 01 00:00:00 EST 1979 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.437746· OSTI ID:6269110

Itagaki, T; Saika, A

Diagrammatic many-body perturbation theory is used to calculate the electronic energy and the static electric dipole polarizability of the hydrogen molecule in its ground state. An amply extended discrete basis set of Gaussian orbitals is employed to minimize basis set errors and single-electron states are generated by the Hartree--Fock V/sup N/ potential. The correlation energy is evaluated through third order and with some higher-order corrections included by denominator shifts to recover about 95% of the total correlation energy. Dipole polarizabilities are calculated through second order in electron correlation with an accuracy of approx.2%. Also the energy-denominator decoupling theorem is explicitly proved by invoking combinatorial analysis to implement extensive denominator shifts. Considering the values obtained, some comments are given on the application of partial summation techniques to molecular problems.

• Research Organization: Departement of Chemistry, Kyoto University, Kyoto 606, Japan
• OSTI ID: 6269110
• Journal Information: J. Chem. Phys.; (United States), Vol. 70:5
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
HYDROGEN
ELECTRON CORRELATION
POLARIZABILITY
GROUND STATES
ISOLATED VALUES
MANY-BODY PROBLEM
MOLECULES
THEORETICAL DATA
CORRELATIONS
CRYOGENIC FLUIDS
DATA
DATA FORMS
ELECTRICAL PROPERTIES
ELEMENTS
ENERGY LEVELS
FLUIDS
INFORMATION
NONMETALS
NUMERICAL DATA
PHYSICAL PROPERTIES
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory