Dipole polarizabilities of the Group IIb atoms obtained from compact variational trial functions

Journal Article · Fri Feb 15 04:00:00 EST 1980 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.439449· OSTI ID:5484552

Rosenkrantz, M E; Stevens, W J; Krauss, M; Konowalow, D D

In order to optimize basis sets for future molecular calculations, the energies and dipole polarizabilities of /sup 1/S, /sup 3/P, and /sup 1/P states of Zn, Cd, and Hg have been determined from Hartree--Fock (HF) and multiconfiguration calculations. These utilize either empirically fitted pseudopotentials or ab initio effective core potentials (ECP). Our calculated polarizabilities for ground state atoms agree within 10% with recommended values so long as either the empirical pseudopotentials or the ECP based on relativistic HF calculations are used. Our calculations agree with the measured anisotropy of the polarizability of /sup 3/P/sub 1/ Hg, but disagree with measured values of the /sup 3/P/sub 2/ state anisotropy. Our calculated /sup 3/P/sub 2/ anisotropy is consistent with both the measured and calculated /sup 3/P/sub 1/ Hg anisotropy; the measured /sup 3/P/sub 2/ values are not. We find calculations based on nonrelativistic ECP to give incorrect polarizabilities.

• Research Organization: National Bureau of Standards, Washington, D.C. 20234
• OSTI ID: 5484552
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 72:4; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ANISOTROPY
CADMIUM
CONFIGURATION INTERACTION
DIPOLE MOMENTS
ELECTRICAL PROPERTIES
ELEMENTS
ENERGY LEVELS
HARTREE-FOCK METHOD
MERCURY
METALS
ORIENTATION
P STATES
PHYSICAL PROPERTIES
POLARIZABILITY
S STATES
SELF-CONSISTENT FIELD
SPIN ORIENTATION
VARIATIONAL METHODS
ZINC