THEORETICAL CALCULATIONS OF DIPOLE-MOMENTS, POLARIZABILITIES, AND HYPERPOLARIZABILITIES OF HF, OCS, O3, CH3F, AND CH3CL BY LOCAL DENSITY APPROXIMATION

被引:26
作者
CHONG, DP
机构
[1] Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 10764
关键词
THEORETICAL CALCULATION; LOCAL DENSITY APPROXIMATION; DIPOLE MOMENT; POLARIZABILITY; HYPERPOLARIZABILITY;
D O I
10.1002/jccs.199200065
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The dipole moments, polarizabilities, and hyperpolarizabilities of five molecules (HF, OCS, O3, CH3F, and CH3Cl) 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.
引用
收藏
页码:375 / 380
页数:6
相关论文
共 68 条
[1]   GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].
ALMLOF, J ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077
[2]   MEASUREMENT OF DISPERSION IN POLARIZABILITY ANISOTROPIES [J].
ALMS, GR ;
BURNHAM, AK ;
FLYGARE, WH .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (08) :3321-3326
[3]   ELECTRIC PROPERTIES OF THE OZONE MOLECULE [J].
ANDERSSON, K ;
BOROWSKI, P ;
FOWLER, PW ;
MALMQVIST, PA ;
ROOS, BO ;
SADLEJ, AJ .
CHEMICAL PHYSICS LETTERS, 1992, 190 (3-4) :367-373
[4]  
ANDZELM J, 1991, DENSITY FUNCTIONAL M
[5]  
ATKINS PW, 1983, MOL QUANTUM MECHANIC
[6]  
BECKE AD, 1989, INT J QUANTUM CHEM S, V23, P599
[7]  
BOGAARD MP, 1975, MTP INT REV SCI PH 2, V2
[8]  
BOGAARD MP, 1978, J CHEM SOC F2, P1573
[9]  
BOTTCHER CJF, 1978, THEORY ELECTRIC POLA, V2
[10]   POLARIZATION OF LASER LIGHT SCATTERED BY GASES [J].
BRIDGE, NJ ;
BUCKINGHAM, AD .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1966, 295 (1442) :334-+