ABINITIO CALCULATIONS AS THE 1ST STEP TOWARD THE STRUCTURE OF FREE-RADICALS .2. ANISOTROPIC SPIN PROPERTIES IN THE AMINO POSITIVE-IONS NH3+, CH3NH2+, (CH3)2NH+, AND (CH3)3N+

被引：14

作者：

BONAZZOLA, L ^{[1
]}

LERAY, N ^{[1
]}

RONCIN, J ^{[1
]}

ELLINGER, Y ^{[1
]}

机构：

[1] DOMAINE UNIV,LEDSS,CHIM THEOR GRP,F-38040 GRENOBLE,FRANCE

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1986年 / 90卷 / 22期

关键词：

D O I：

10.1021/j100280a020

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：5573 / 5578

页数：6

共 34 条

[1] AB-INITIO MO LCAO UHF CALCULATIONS OF MAGNETIC HYPERFINE INTERACTIONS IN PI-RADICALS - ISOTROPIC AND ANISOTROPIC COUPLINGS OF-CH3,-NH3(+),-C2H5 AND-N2H4(+) [J].

ALMLOF, J ;

LUND, A ;

THUOMAS, KA .

CHEMICAL PHYSICS, 1975, 7 (03) :465-472

[2]

AMOS AT, 1964, J CHEM PHYS, V41, P1773

[3] ON THE ORDERING OF MODIFIED VIRTUAL ORBITALS IN DOUBLET STATE RADICALS [J].

BIRD, S ;

CLAXTON, TA .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (08) :3742-3747

[4] ABINITIO CALCULATIONS AS 1ST STEP TOWARDS THE STRUCTURE OF FREE-RADICALS .1. GEOMETRIES AND ENERGIES OF THE ETHYL ANALOGS NH2CH3+ AND CH2NH3+ [J].

BONAZZOLA, L ;

LERAY, N ;

ELLINGER, Y .

CHEMICAL PHYSICS, 1982, 73 (1-2) :145-153

[5] THEORY OF HYPERFINE SPLITTINGS OF PI-ELECTRON FREE RADICALS .2. NONEMPIRICAL CALCULATIONS OF METHYL RADICAL (PLANAR) [J].

CHANG, SY ;

DAVIDSON, ER ;

VINCOW, G .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (04) :1740-&

[6] THEORETICAL-STUDY OF THE PROPERTIES OF METHYL RADICAL [J].

CHIPMAN, DM .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06) :3112-3132

[7] COMMENT ON ABINITIO CALCULATION OF SPIN-DENSITIES IN HYDROCARBON RADICALS [J].

CHIPMAN, DM .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (07) :4785-4786

[8] AB-INITIO UHF CALCULATIONS .7. POSSIBLE EVIDENCE FOR ENVIRONMENTAL EFFECTS ON RADICALS BH(-/3), CH3 AND NH(+/3) [J].

CLAXTON, TA ;

SMITH, NA ;

GODFREY, MJ .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1972, 68 (590) :181-&

[9] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[10] MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES [J].

DUPUIS, M ;

KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (09) :3998-4004

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