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

[21] FINITE PERTURBATION MCSCF AND CI CALCULATIONS OF NUCLEAR SPIN-SPIN COUPLING-CONSTANTS FOR SOME MOLECULES WITH MULTIPLE BONDS
LAAKSONEN, A
KOWALEWSKI, J
SAUNDERS, VR
CHEMICAL PHYSICS, 1983, 80 (03) : 221 - 227
[22] DIPOLE-MOMENT, ELECTRIC-FIELD GRADIENT AND HYPERFINE COUPLING-CONSTANTS OF THE X2-PI STATE OF PS - ABINITION MRD-CI STUDIES
KARNA, SP
GREIN, F
MOLECULAR PHYSICS, 1992, 77 (01) : 135 - 141
[23] SUBSTITUENT EFFECTS ON BENZYL RADICAL HYDROGEN HYPERFINE COUPLING-CONSTANTS (HFCS) .5. THE COMPARISON OF ELECTRON-SPIN-RESONANCE HFCS AND THE STABILIZATION ENERGY OF PI-RADICALS DUE TO SPIN DELOCALIZATION
NICHOLAS, AMD
ARNOLD, DR
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1986, 64 (02): : 270 - 276
[24] SEMIEMPIRICAL CALCULATIONS OF ODD ELECTRON-SPIN DENSITIES IN NITROXYL RADICALS - STERIC, ELECTRONIC, AND CONFORMATIONAL EFFECTS ON HYPERFINE COUPLING-CONSTANTS
ANDERSON, DR
JOHNSON, JEB
SWANSON, JT
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1988, 195 : 148 - CHED
[25] CALCULATIONS OF ANISOTROPIC HYPERFINE COUPLING CONSTANTS OF CH3 AND NH2 FREE RADICALS
ZHIDOMIROV, GM
CHUVYLKIN, ND
BROTIKOVSKY, OI
CHEMICAL PHYSICS LETTERS, 1971, 10 (04) : 341 - +
[26] ABINITIO CALCULATIONS OF THE VIBRONICALLY AVERAGED HYPERFINE COUPLING-CONSTANTS FOR THE 1 2-PI-U ELECTRONIC STATE OF CH-2
ENGELS, B
PERIC, M
JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (10): : 7629 - 7636
[27] THEORETICAL-STUDY OF TEMPERATURE-DEPENDENCE OF ISOTROPIC HYPERFINE COUPLING-CONSTANTS FOR CH3 AND CH2OH RADICALS
SUTCLIFFE, BT
GAZE, C
MOLECULAR PHYSICS, 1978, 35 (02) : 525 - 539
[28] CORRELATION BETWEEN NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS AND PI-BOND ORDER OF SOME INORGANIC PI-2 AND SIGMA-3 RADICALS
MACHMER, P
ZEITSCHRIFT FUR NATURFORSCHUNG PART B-CHEMIE BIOCHEMIE BIOPHYSIK BIOLOGIE UND VERWANDTEN GEBIETE, 1972, B 27 (10): : 1123 - &
[29] SEMI-EMPIRICAL MOLECULAR-ORBITAL CALCULATIONS OF ANISOTROPIC H-1-C-13 AND F-19 HYPERFINE COUPLING-CONSTANTS IN HYDROCARBON AND FLUOROCARBON RADICALS
BARFIELD, M
BABAQI, AS
DODDRELL, DM
GOTTLIEB, HPW
MOLECULAR PHYSICS, 1981, 42 (01) : 153 - 164
[30] AB-INITIO CALCULATIONS OF THE VIBRONICALLY AVERAGED HYPERFINE COUPLING-CONSTANTS IN THE 1(2)PI(U)(X(2)B(1),A(2)A(1)) STATE OF THE WATER CATION
STAIKOVA, M
ENGELS, B
PERIC, M
PEYERIMHOFF, SD
MOLECULAR PHYSICS, 1993, 80 (06) : 1485 - 1497

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