AB initio calculations for the 3d-exponent of phosphorus and sulphur

被引：29

作者：

Keeton, M. ^{[1
]}

Santry, D. P. ^{[1
]}

机构：

[1] McMaster Univ, Dept Chem, Hamilton, ON, Canada

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 7卷 / 01期

关键词：

D O I：

10.1016/0009-2614(70)80260-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

On the basis of calculations with contracted, gaussians it is found that 3d-orbitals of phosphorous and sulphur are rather insensitive to their molecular environment. As a reasonable approximation, the 3d-exponent may be taken equal to 0.9 of the Slater 3s-exponent.

引用

收藏

页码：105 / 106

页数：2

相关论文

共 9 条

[1] MOLECULAR SCF CALCULATIONS FOR SIH4 AND H2S [J].

BOER, FP ;

LIPSCOMB, WN .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (02) :989-&

[2] MOLECULAR SCF CALCULATIONS ON PH3 PO PO- AND P2 [J].

BOYD, DB ;

LIPSCOMB, WN .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (03) :910-&

[3]

*CHEM SOC LOND, 1958, INT DIST

[4] CHEMICAL BONDS INVOLVING D-ORBITALS .1. [J].

CRAIG, DP ;

MACCOLL, A ;

NYHOLM, RS ;

ORGEL, LE ;

SUTTON, LE .

JOURNAL OF THE CHEMICAL SOCIETY, 1954, (JAN) :332-353

[5]

HILLIER DB, 1970, CHEM PHYS LETT, V3, P384

[6]

MITCHELL KAR, 1968, CAN J CHEM, V46, P3501

[7] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .4. CALCULATIONS ON MOLECULES INCLUDING ELEMENTS SODIUM THROUGH CHLORINE [J].

SANTRY, DP ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (01) :158-&

[8] SMALL GAUSSIAN EXPANSIONS OF SLATER-TYPE ORBITALS [J].

STEWART, RF .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (01) :431-&

[9] STRUCTURE AND DIPOLE MOMENT FOR SF4 [J].

TOLLES, WM ;

GWINN, WD .

JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (05) :1119-&