Determination of higher electric polarizability tensors from unrelaxed coupled cluster density matrix calculations of electric multipole moments

Conference · Fri Dec 30 23:00:00 EST 1994

OSTI ID:107060

Pluta, T; Noga, J; Bartlett, R J ^[1]

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1. Univ. of Florida, Gainesville, FL (United States)

The CCSDT-1 method is used to calculate electric dipole, quadrupole, and octopole moments for the HF and H{sub 2}O molecule and the F{sup {minus}} anion, together with the associated higher-order polarizabilities. All multipole moments are computed as expectation values. Externally perturbed moments are used to determine the components of the electric tensors of second and higher order. It is shown that the correlated electric moments are in good agreement with experiment and that they may be used to obtain the electric polarizability and hyperpolarizability tensors in an effective way.

• OSTI ID: 107060
• Report Number(s): CONF-9402143--; CNN: Grant F-49620-93-I-0118; Grant 2-501/93
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
DIPOLE MOMENTS
ELECTRIC MOMENTS
HYDROFLUORIC ACID
MATHEMATICAL MODELS
MULTIPOLES
OCTUPOLES
POLARIZABILITY
QUADRUPOLE MOMENTS
QUANTUM MECHANICS
WATER