SYSTEMATIC PREPARATION OF NEW CONTRACTED GAUSSIAN-TYPE ORBITAL SET .1. TRANSITION-METAL ATOMS FROM SC TO ZN

被引：255

作者：

TATEWAKI, H ^{[1
]}

HUZINAGA, S ^{[1
]}

机构：

[1] UNIV ALBERTA,DEPT CHEM,EDMONTON T6G 2M7,ALBERTA,CANADA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1979年 / 71卷 / 11期

关键词：

D O I：

10.1063/1.438240

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：

The method proposed by Tavouktsoglou and Huzinaga for determining contracted Gaussian type orbital basis sets is improved and is applied to the transition metal atoms from Sc through Zn. Two basis sets are generated. They both give satisfactory valence shell orbital energies, although they are minimal type basis sets. One of the two gives valence shell orbital energies which are quite close to those of DZ. © 1979 American Institute of Physics.

引用

页码：4339 / 4348

页数：10

共 14 条

[1] MOLECULAR-ORBITAL THEORY OF ORGANOMETALLIC COMPOUNDS .7. A COMPARISON OF 3D RADIAL WAVE FUNCTIONS OF FIRST TRANSITION SERIES [J].

BROWN, DA ;

FITZPATR.NJ .

JOURNAL OF THE CHEMICAL SOCIETY A -INORGANIC PHYSICAL THEORETICAL, 1966, (07) :941-&

[2] MOLECULAR-ORBITAL THEORY OF ORGANOMETALLIC COMPOUNDS .8. A COMPARISON OF 4D AND 5D RADIAL WAVE FUNCTIONS OF 2ND AND 3RD TRANSITION SERIES [J].

BROWN, DA ;

FITZPATR.NJ .

JOURNAL OF THE CHEMICAL SOCIETY A -INORGANIC PHYSICAL THEORETICAL, 1967, (02) :316-&

[3] ATOMIC SHIELDING PARAMETERS [J].

BURNS, G .

JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (05) :1521-&

[4]

CLEMENTI E, 1974, ATOMIC NUCLEAR DATA

[5]

CUSACHS LC, 1967, INT J QUANTUM CHEM, V1, P423

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[8]

GIANOLIO L, 1978, GAZZ CHIM ITAL, V108, P181

[9] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[10] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .14. EXTENDED GAUSSIAN-TYPE BASES FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES - INCLUSION OF SECOND ROW ELEMENTS [J].

HEHRE, WJ ;

LATHAN, WA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (11) :5255-&

← 1 2 →