MNDO RHF CI AND MINDO/3 RHF CI CALCULATIONS OF HYPERFINE COUPLING-CONSTANTS OF PI-RADICALS

被引：9

作者：

MORIHASHI, K ^{[1
]}

TAKASE, H ^{[1
]}

KIKUCHI, O ^{[1
]}

机构：

[1] UNIV TSUKUBA, DEPT CHEM, TSUKUBA 305, JAPAN

来源：

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 1990年 / 63卷 / 07期

关键词：

D O I：

10.1246/bcsj.63.2113

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：2113 / 2114

页数：2

共 33 条

[1] ABINITIO ROHF CI CALCULATIONS OF HYPERFINE COUPLING-CONSTANTS OF SMALL PI-RADICALS
NAKANO, T
MORIHAHSI, K
KIKUCHI, O
CHEMICAL PHYSICS LETTERS, 1991, 186 (06) : 572 - 576
[2] INDO-RHF-CI CALCULATIONS OF THE SPIN-DENSITY DISTRIBUTION IN SMALL PI-RADICALS AND SIGMA-RADICALS INCLUDING ALL SINGLY AND DOUBLY EXCITED CONFIGURATIONS
VETTER, R
KUHNEL, W
GEY, E
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1982, 7 (1-2): : 71 - 80
[3] THEORETICAL CALCULATIONS OF THE HYPERFINE COUPLING-CONSTANTS OF ORGANIC RADICALS
SIEIRO, C
DELAVEGA, JMG
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1985, 21 (FEB): : 383 - 386
[4] CALCULATIONS OF ISOTROPIC HYPERFINE COUPLING-CONSTANTS IN FREE-RADICALS
ZHIDOMIROV, GM
CHUVYLKIN, ND
THEORETICA CHIMICA ACTA, 1973, 30 (02): : 197 - 204
[5] CALCULATIONS OF ANISOTROPIC HYPERFINE COUPLING-CONSTANTS IN FREE-RADICALS
CHUVYLKIN, ND
ZHIDOMIROV, GM
JOURNAL OF MAGNETIC RESONANCE, 1973, 11 (03) : 367 - 372
[6] THEORETICAL-STUDY OF ISOTROPIC HYPERFINE COUPLING-CONSTANTS IN SMALL RADICALS BY MINDO-3 METHOD
PANDEY, PKK
CHANDRA, P
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1979, 57 (23): : 3126 - 3134
[7] UHF AND RHF-CI SPIN-DENSITY CALCULATIONS IN PPP APPROXIMATION ON LARGER PI-ELECTRON SYSTEMS
STOSSER, R
LUCK, R
SAUER, J
JUNG, C
HENNIG, H
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-LEIPZIG, 1975, 256 (03): : 574 - 580
[8] EFFECTS OF BASIS SET EXTENSIONS AND CI PERTURBATION EXPANSIONS ON THE CALCULATION OF HYPERFINE COUPLING-CONSTANTS
ELLINGER, Y
SUBRA, R
BERTHIER, G
NOUVEAU JOURNAL DE CHIMIE-NEW JOURNAL OF CHEMISTRY, 1983, 7 (06): : 375 - 379
[9] CALCULATION OF HYPERFINE COUPLING-CONSTANTS - AN ABINITIO MRD CI STUDY FOR NITROGEN TO ANALYZE THE EFFECTS OF BASIS-SETS AND CI PARAMETERS
ENGELS, B
PEYERIMHOFF, SD
DAVIDSON, ER
MOLECULAR PHYSICS, 1987, 62 (01) : 109 - 127
[10] DENSITY-FUNCTIONAL-THEORY CALCULATIONS OF ISOTROPIC HYPERFINE COUPLING-CONSTANTS OF RADICALS
ISHII, N
SHIMIZU, T
CHEMICAL PHYSICS LETTERS, 1994, 225 (4-6) : 462 - 466

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