UNRESTRICTED HARTREE-FOCK INSTABILITIES IN SEMI-EMPIRICAL CNDO-S AND INDO-S CALCULATIONS OF SPIN-SPIN COUPLING-CONSTANTS

被引：38

作者：

SCUSERIA, GE

CONTRERAS, RH

机构：

来源：

THEORETICA CHIMICA ACTA | 1981年 / 59卷 / 04期

关键词：

D O I：

10.1007/BF02402405

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：437 / 450

页数：14

共 40 条

[1] MODIFICATION OF VIRTUAL ORBITALS [J].

BEEBE, NHF .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1979, 15 (06) :589-600

[2] GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD [J].

BINGHAM, RC ;

DEWAR, MJS ;

LO, DH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1285-1293

[3] SELF-CONSISTENT PERTURBATION THEORY OF NUCLEAR SPIN-COUPLING CONSTANTS - APPLICATION TO COUPLINGS INVOLVING CARBON AND FLUORINE [J].

BLIZZARD, AC ;

SANTRY, DP .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :950-&

[4]

BOYD RJ, 1972, J CHEM DA, V1, P78

[5]

CHAMBAUD G, 1978, THEORET CHIM ACTA BE, V48, P104

[6]

CIZEK J, 1970, J CHEM PHYS, V53, P821, DOI 10.1063/1.1674065

[7]

CIZEK J, 1967, J CHEM PHYS, V47, P3976

[8] INFLUENCE OF THE INDO PARAMETERIZATION ON THE INDIRECT SPIN-SPIN COUPLING-CONSTANTS AS CALCULATED BY THE FPT INDO METHOD [J].

CONTRERAS, RH ;

ENGELMANN, AR ;

SCUSERIA, GE ;

FACELLI, JC .

ORGANIC MAGNETIC RESONANCE, 1980, 13 (02) :137-142

[9]

DELBENE J, 1968, J CHEM PHYS, V48, P4050

[10] USE OF CNDO METHOD IN SPECTROSCOPY .4. SMALL MOLECULES - SPECTRA AND GROUND-STATE PROPERTIES [J].

DELBENE, J ;

JAFFE, HH .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (03) :1126-&

← 1 2 3 4 →