ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The CCSDT-1 method is used to calculate electric dipole, quadrupole, and octopole moments for the HF and H2O molecule and the F- 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. © 1994 John Wiley & Sons, Inc.
Additional Material:
5 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520837
