AB-INITIO UHF CALCULATIONS .8. SPIN CONTAMINATION IN CYANIDE RADICAL

被引：5

作者：

CLAXTON, TA

WEINER, BLJ

GODFREY, MJ

机构：

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II | 1972年 / 68卷

关键词：

D O I：

10.1039/f29726800566

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：566 / &

共 18 条

[1]

AMOS T, 1961, P R SOC A, V263, P483

[2] Ab initio UHF calculations of hyperfine coupling constants [J].

Claxton, T. A. ;

McWilliams, D. ;

Smith, N. A. .

CHEMICAL PHYSICS LETTERS, 1970, 4 (08) :505-506

[3] The cyanide radical [J].

Claxton, T. A. .

CHEMICAL PHYSICS LETTERS, 1969, 4 (07) :469-470

[4] RESTRICTION OF SPIN CONTAMINATION IN UNRESTRICTED HARTREE FOCK WAVE FUNCTIONS [J].

CLAXTON, TA .

THEORETICA CHIMICA ACTA, 1970, 16 (05) :346-&

[5] INVESTIGATION OF USE OF ANNIHILATION OPERATORS IN CALCULATION OF SPIN DENSITY DISTRIBUTIONS [J].

CLAXTON, TA ;

MCWILLIA.D .

TRANSACTIONS OF THE FARADAY SOCIETY, 1969, 65 (561P) :2273-&

[6] AB-INITIO UHF CALCULATIONS .6. ANISOTROPIC COUPLING CONSTANTS [J].

CLAXTON, TA ;

SMITH, NA .

TRANSACTIONS OF THE FARADAY SOCIETY, 1971, 67 (583) :1859-&

[7] AB-INITIO UHF CALCULATIONS .5. HBO-, HCO, HCN- AND HYPERCONJUGATION IN H2CN [J].

CLAXTON, TA .

TRANSACTIONS OF THE FARADAY SOCIETY, 1971, 67 (580) :897-&

[8]

CLAXTON TA, 1972, THEOR CHIM ACTA, V22, P399

[9]

CLAXTON TA, 1970, INT J QUANTUM CHEM, V4, P337

[10]

COCHRAN EL, 1961, 5 INT S FREE RAD UPP

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