A REASSESSMENT OF SOME RESTRICTED HARTREE-FOCK LIMIT MOLECULAR-ENERGIES AND AN INVESTIGATION OF THE APPLICABILITY OF ERMLER AND KERN PROCEDURE FOR THEIR ESTIMATION

被引：9

作者：

GEORGE, P ^{[1
]}

TRACHTMAN, M ^{[1
]}

BOCK, CW ^{[1
]}

机构：

[1] PHILADELPHIA COLL TEXT & SCI, DEPT CHEM, PHILADELPHIA, PA 19144 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1981年 / 2卷 / 03期

关键词：

D O I：

10.1002/jcc.540020314

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：334 / 346

页数：13

共 57 条

[1]

AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638

[2]

AHLRICHS R, 1975, J CHEM PHYS, V63, P4685, DOI 10.1063/1.431254

[3] EVEN-TEMPERED ATOMIC ORBITALS .6. OPTIMAL ORBITAL EXPONENTS AND OPTIMAL CONTRACTIONS OF GAUSSIAN PRIMITIVES FOR HYDROGEN, CARBON, AND OXYGEN IN MOLECULES [J].

BARDO, RD ;

RUEDENBERG, K .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (03) :918-931

[4]

BUENKER RJ, 1967, J CHEM PHYS, V46, P2069

[5]

Cade P. E., 1974, Atomic Data and Nuclear Data Tables, V13, P339, DOI 10.1016/0092-640X(74)90006-0

[6]

Cade P. E., 1973, Atomic Data and Nuclear Data Tables, V12, P415, DOI 10.1016/0092-640X(73)90002-8

[7]

Cade P. E., 1975, Atomic Data and Nuclear Data Tables, V15, P1, DOI 10.1016/0092-640X(75)90001-7

[8] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .6A. HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR GROUND STATES OF FIRST-ROW HYDRIDES AH [J].

CADE, PE ;

HUO, WM .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) :614-&

[9] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .3. A HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR N2(X1SIGMAG+) AND N2+(X2SIGMAG+A 2PIU B2SIGMAU+) MOLECULAR IONS [J].

CADE, PE ;

SALES, KD ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (05) :1973-&

[10] NUMERICAL HARTREE-FOCK CALCULATIONS FOR N-2, FH, AND CO - COMPARISON WITH OPTIMIZED LCAO RESULTS [J].

CHRISTIANSEN, PA ;

MCCULLOUGH, EA .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (05) :1877-1882

← 1 2 3 4 5 6 →