TY - JOUR

T1 - ACCURATE PREDICTION OF STATIC DIPOLE POLARIZABILITIES WITH MODERATELY SIZED BASIS-SETS - MOLECULES CONTAINING P-BLOCK ATOMS FROM BORON TO IODINE

AU - DOUGHERTY, J

AU - Spackman, Mark

PY - 1994/5

Y1 - 1994/5

N2 - The development is described of a basis set of moderate size optimized for the computation of the dipole polarizability of reasonably large molecules consisting of hydrogen and p-block elements up to iodine. The mean polarizability, polarizability anisotropy and dipole moment for hydrides of the first four rows of the periodic table, obtained at both the SCF and MP2 levels, are compared with those obtained using the previously developed 6-31G(+sd+sp) basis set, as well as larger basis sets, and with experiment. For the series of diatomic halogens, X2, and the halomethanes, CH3X (X = F, Cl, Br, I), electric properties are obtained in excellent agreement with those resulting from use of larger basis sets, and also with experiment.

AB - The development is described of a basis set of moderate size optimized for the computation of the dipole polarizability of reasonably large molecules consisting of hydrogen and p-block elements up to iodine. The mean polarizability, polarizability anisotropy and dipole moment for hydrides of the first four rows of the periodic table, obtained at both the SCF and MP2 levels, are compared with those obtained using the previously developed 6-31G(+sd+sp) basis set, as well as larger basis sets, and with experiment. For the series of diatomic halogens, X2, and the halomethanes, CH3X (X = F, Cl, Br, I), electric properties are obtained in excellent agreement with those resulting from use of larger basis sets, and also with experiment.

KW - LEVEL-CORRELATED CALCULATIONS

KW - POLARIZED BASIS-SETS

KW - GAUSSIAN-TYPE BASIS

KW - ELECTRIC MULTIPOLE MOMENTS

KW - ORBITAL METHODS

KW - RELATIVISTIC CONTRIBUTIONS

KW - PERTURBATION-THEORY

KW - DEPOLARIZATION RATIOS

KW - ABINITIO CALCULATIONS

KW - FREQUENCY-DEPENDENCE

U2 - 10.1080/00268979400100144

DO - 10.1080/00268979400100144

M3 - Article

VL - 82

SP - 193

EP - 209

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 1

ER -