STRUCTURAL DEPENDENCE OF THE SINGLET TRIPLET ENERGY-GAP OF THE TETRAMETHYLENE BIRADICAL

被引:21
作者
DOUBLEDAY, C
MCIVER, J
PAGE, M
机构
[1] USN, RES LAB, WASHINGTON, DC 20375 USA
[2] SUNY BUFFALO, DEPT CHEM, BUFFALO, NY 14214 USA
关键词
D O I
10.1021/ja00312a017
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:7904 / 7909
页数:6
相关论文
共 53 条
[31]  
Glasstone S, 1941, THEORY RATE PROCESSE
[32]   EFFECTS OF THROUGH-BOND AND THROUGH-SPACE INTERACTIONS ON SINGLET TRIPLET ENERGY GAPS IN LOCALIZED BIRADICALS [J].
GOLDBERG, AH ;
DOUGHERTY, DA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (02) :284-290
[33]   SPIN EXCHANGE EFFECTS IN RADICAL PAIR CIDEP [J].
GRANT, AI ;
GREEN, NJB ;
HORE, PJ ;
MCLAUCHLAN, KA .
CHEMICAL PHYSICS LETTERS, 1984, 110 (03) :280-284
[34]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[35]   S-T+/- CIDNP FROM A THERMALLY-GENERATED BIRADICAL [J].
KAPTEIN, R ;
VANLEEUWEN, PWNM ;
HUIS, R .
CHEMICAL PHYSICS LETTERS, 1976, 41 (02) :264-266
[36]   ENERGY GRADIENT IN A MULTI-CONFIGURATIONAL SCF FORMALISM AND ITS APPLICATION TO GEOMETRY OPTIMIZATION OF TRIMETHYLENE DIRADICALS [J].
KATO, S ;
MOROKUMA, K .
CHEMICAL PHYSICS LETTERS, 1979, 65 (01) :19-25
[37]  
LISTER D, 1978, INTERNAL ROTATION MO
[38]  
PLATZ M, 1982, TETRAHEDRON, V38, P733
[39]  
Robinson P. J., 1972, UNIMOLECULAR REACTIO
[40]   A COMPLETE ACTIVE SPACE SCF METHOD (CASSCF) USING A DENSITY-MATRIX FORMULATED SUPER-CI APPROACH [J].
ROOS, BO ;
TAYLOR, PR ;
SIEGBAHN, PEM .
CHEMICAL PHYSICS, 1980, 48 (02) :157-173