SUPPLEMENTAL BASIS FUNCTIONS FOR THE 2ND TRANSITION ROW ELEMENTS

被引：45

作者：

WALCH, SP ^{[1
]}

BAUSCHLICHER, CW ^{[1
]}

NELIN, CJ ^{[1
]}

机构：

[1] NASA,AMES RES CTR,MOFFETT FIELD,CA 94035

来源：

JOURNAL OF CHEMICAL PHYSICS | 1983年 / 79卷 / 07期

关键词：

D O I：

10.1063/1.446183

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：

引用

页码：3600 / 3602

页数：3

共 12 条

[1] ON CORRELATION IN THE PD ATOM [J].

BAUSCHLICHER, CW .

CHEMICAL PHYSICS LETTERS, 1982, 91 (01) :4-8

[2] BONDING IN THE DIRUTHENIUM MOLECULE BY ABINITIO CALCULATIONS [J].

COTTON, FA ;

SHIM, I .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (25) :7025-7029

[3] GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS [J].

HAY, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) :4377-4384

[4] GTO BASIS SETS FOR HEAVIER ELEMENTS [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (09) :4245-4245

[5] RELATIVISTIC CONTRIBUTIONS TO THE LOW-LYING EXCITATION-ENERGIES AND IONIZATION-POTENTIALS OF THE TRANSITION-METALS [J].

MARTIN, RL ;

HAY, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (09) :4539-4545

[6]

RAFFENET.RC, 1973, J CHEM PHYS, V58, P4452, DOI 10.1063/1.1679007

[7]

RAFFENETTI RC, 1977, QCPE328

[8]

ROOS B, 1968, RJ518 IBM RES REP

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

STEWART, RF .

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

[10] GAUSSIAN BASIS SET FOR MOLECULAR WAVEFUNCTIONS CONTAINING THIRD-ROW ATOMS [J].

WACHTERS, AJ .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (03) :1033-&

← 1 2 →