PARAMETRIZATION OF THE SCALING FACTOR IN THE QUASI-RELATIVISTIC INDO METHOD BASED ON THE EQUILIBRIUM GEOMETRIES AND VIBRATIONAL FREQUENCIES OF ELECTRONEUTRAL CLOSED-SHELL XY(4) MOLECULES POSSESSING THE T-D SYMMETRY

被引：0

作者：

NAGY, LT ^{[1
]}

LISKA, M ^{[1
]}

TUNEGA, D ^{[1
]}

机构：

[1] SLOVAK UNIV TECHNOL BRATISLAVA, DEPT PHYS CHEM, BRATISLAVA 81237, SLOVAKIA

来源：

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS | 1994年 / 59卷 / 09期

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The parameter K in the quasi-relativistic INDO (QR-INDO) relation h(iAjB)(core) = 1/2 K S-ij (beta(i)(A) + beta(j)(B)) was optimized by applying the QR-INDO method to the optimization of the geometries and calculation of vibrational wavenumbers of 36 molecules of the XY(4) type with X = C, Si, Ti, Ge, Zr, Sn, Hf and Pb, and Y = H, F, Cl, Br and I. The calculations were performed for 10 values of K uniformly spaced across the region of 1.1 to 2.0. The optimum value with which the best fit of the bond lengths and vibrational frequencies was achieved was K = 1.5. This is very close to the value of 1.4 recommended in the literature. The study was performed using recent tabulated gas-phase data. The application of the variable scaling approximation approach was found generally unsuitable.

引用

页码：1901 / 1910

页数：10