MOLECULAR-PROPERTIES OF N2 AND CO2 AS FUNCTIONS OF NUCLEAR GEOMETRY - POLARIZABILITIES, QUADRUPOLE-MOMENTS, AND DIPOLE-MOMENTS

被引:151
作者
MORRISON, MA [1 ]
HAY, PJ [1 ]
机构
[1] UNIV CALIF LOS ALAMOS SCI LAB,DIV THEORET,LOS ALAMOS,NM 87545
关键词
D O I
10.1063/1.438025
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Ab initio static polarizabilities, quadrupole moments, and electronic energies of ground state N2 and CO2 have been calculated self-consistently as functions of nuclear geometry in the Hartree-Fock approximation using the finite-field method. In addition, permanent dipole moments for the infrared-active vibrational modes of CO2 have been determined. For N2, the effects of electron correlation on these molecular properties have been studied by performing generalized valence bond (perfect pairing) calculations with the same basis sets as were used in the Hartree-Fock calculations. These basis sets are constructed from energy-optimized contracted sets of nucleus-centered Gaussian-orbitals to provide a flexible representation of the entire molecular charge cloud, including the highly polarizable outer regions. Results of these calculations are compared with experimental and other theoretical values where possible. © 1979 American Institute of Physics.
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页码:4034 / 4043
页数:10
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