RESTRICTION OF SPIN CONTAMINATION IN UNRESTRICTED HARTREE FOCK WAVE FUNCTIONS

被引：3

作者：

CLAXTON, TA

机构：

来源：

THEORETICA CHIMICA ACTA | 1970年 / 16卷 / 05期

关键词：

D O I：

10.1007/BF00527082

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：346 / &

共 9 条

[1] 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-+

[2]

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

[3] SPIN CONTAMINATION IN PPP UNRESTRICTED HARTREE-FOCK WAVE FUNCTIONS [J].

BURNHAM, DR .

THEORETICA CHIMICA ACTA, 1969, 13 (05) :428-&

[4] 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-&

[5]

Nishimoto K., 1957, Z PHYS CHEM FRANKFUR, V12, P335, DOI 10.1524/zpch.1957.12.5_6.335

[6] ALPHA-KETO RADICALS [J].

RUSSELL, GA ;

LOKENSGA.J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (19) :5059-&

[7] SPIN-COMPONENT ANALYSIS OF SINGLE-DETERMINANT WAVEFUNCTIONS [J].

SASAKI, F ;

OHNO, K .

JOURNAL OF MATHEMATICAL PHYSICS, 1963, 4 (09) :1140-&

[8] UNRESTRICTED HARTREE-FOCK CALCULATIONS .2. SPIN PROPERTIES OF PI-ELECTRON RADICALS [J].

SNYDER, LC ;

AMOS, T .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (10) :3670-&

[9] ELECTRON SPIN RESONANCE OF TROPENYL RADICAL [J].

VINCOW, G ;

MORRELL, ML ;

VOLLAND, WV ;

DAUBEN, HJ ;

HUNTER, FR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1965, 87 (15) :3527-&

← 1 →