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Theoretical Calculations of Dipole Moments, Polarizabilities, and Hyperpolarizabilities of HF, OCS, O 3 , CH 3 F, and CH 3 Cl by Local Density Approximation
Author(s) -
Chong Delano P.
Publication year - 1992
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199200065
Subject(s) - chemistry , dipole , polarizability , atomic physics , computational chemistry , moment (physics) , molecular physics , quantum mechanics , molecule , physics , organic chemistry
Abstract The dipole moments, polarizabilities, and hyperpolarizabilities of five molecules (HF, OCS, O 3 , CH 3 F, and CH 3 Cl) have been computed at their experimental equilibrium geometries using the deMon density functional program. For molecules of such sizes, we augmented the basis set of valence double‐zeta plus polarization functions with field‐induced polarization functions. Contamination of least‐squares fitted parameters by higher‐order hyperpolarizabilities have been greatly reduced by fitting the field‐dependent dipole moments to eighth order polynomials using as many as 37 points per molecule. The results compare well with experiment.