The cyanide radical

被引：5

作者：

Claxton, T. A. ^{[1
]}

机构：

[1] Univ Leicester, Dept Chem, Leicester LE1 7RH, Leics, England

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 4卷 / 07期

关键词：

D O I：

10.1016/0009-2614(69)85015-3

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：

The hyperfine coupling constants for the CN radical have been calculated using the ab initio UHF method with spin annihilation in the LCGO MO approximation scheme (a(N) = - 6.182 Gauss; a(C) = 339.2 Gauss). The results are interpreted to suggest that the unpaired electron is in a non-bonding sp hybrid orbital on the carbon atom.

引用

页码：469 / 470

页数：2

共 12 条

[1] CALCULATIONS ON THE IONS AND LOWEST PI-TRIPLET STATES OF SOME CONJUGATED HYDROCARBONS [J].

AMOS, AT .

MOLECULAR PHYSICS, 1962, 5 (01) :91-104

[2] SINGLE DETERMINANT WAVE FUNCTIONS [J].

AMOS, AT ;

HALL, GG .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1961, 263 (1312) :483-+

[3]

Atkins P. W., 1967, STRUCTURE INORGANIC

[4]

COCHRAN EL, 1961, 5 INT S FREE RAD UPP

[5] COMPARISON OF CALCULATED ELECTRON DENSITIES AND ELECTRON PARAMAGNETIC RESONANCE COUPLING CONSTANTS FOR SIGMA RADICALS [J].

DRAGO, RS ;

PETERSEN, H .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (23) :5774-&

[6] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[7] NUCLEAR AND ELECTRON MAGNETIC RESONANCE [J].

MCCONNELL, HM .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1957, 8 :105-128

[8]

MCCONNELL HM, 1956, J CHEM PHYS, V24, P762

[9] THE DENSITY MATRIX IN SELF-CONSISTENT FIELD THEORY .1. ITERATIVE CONSTRUCTION OF THE DENSITY MATRIX [J].

MCWEENY, R .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1956, 235 (1203) :496-509

[10] ELECTRONIC CONFIGURATIONS AND 14N QUADRUPOLE AND HYPERFINE COUPLINGS IN SIGMA STATES OF CN [J].

PURCELL, KF .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (12) :5735-&

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