THEORY OF SPIN-ORBIT-COUPLING - APPLICATION TO SINGLET-TRIPLET INTERACTION IN THE TRIMETHYLENE BIRADICAL

被引:128
作者
FURLANI, TR [1 ]
KING, HF [1 ]
机构
[1] SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
关键词
D O I
10.1063/1.448967
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
收藏
页码:5577 / 5583
页数:7
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[31]   QUANTUM THEORY OF MANY-PARTICLE SYSTEMS .2. STUDY OF THE ORDINARY HARTREE-FOCK APPROXIMATION [J].
LOWDIN, PO .
PHYSICAL REVIEW, 1955, 97 (06) :1490-1508
[32]   ON ORIGIN OF SPIN-HAMILTONIAN PARAMETERS [J].
MCWEENY, R .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (05) :1717-&
[33]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .3. COMPARISON OF GAUSSIAN EXPANSION AND PDDO METHODS USING MINIMAL STO BASIS SETS [J].
NEWTON, MD ;
LATHAN, WA ;
HEHRE, WJ .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (09) :3927-&
[34]   GAUSSIAN AND SLATER ORBITAL STUDY OF FINE-STRUCTURE IN X3SIGMA- AND A3PI STATES OF NH, OH+, PH, AND SH+ [J].
PALMIERE, P ;
SINK, ML .
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (09) :3641-3646
[35]   ELECTRONIC PROPERTIES OF DIRADICALS [J].
SALEM, L ;
ROWLAND, C .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1972, 11 (02) :92-+
[36]  
SIU AKQ, 1970, J AM CHEM SOC, V92, P7249
[37]  
SIU AKQ, 1971, J AM CHEM SOC, V93, P2090
[38]   GAUSSIAN BASIS SET FOR MOLECULAR WAVEFUNCTIONS CONTAINING SECOND-ROW ATOMS [J].
VEILLARD, A .
THEORETICA CHIMICA ACTA, 1968, 12 (05) :405-&
[39]   EQUILIBRIUM GEOMETRIES FOR TRIPLET TRIMETHYLENE, CH2CH2CH2 [J].
YAMAGUCHI, Y ;
SCHAEFER, HF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (18) :5115-5118
[40]   ANALYTIC ENERGY 2ND DERIVATIVES FOR 2-CONFIGURATION SELF-CONSISTENT-FIELD WAVE-FUNCTIONS - APPLICATION TO TWISTED ETHYLENE AND TO THE TRIMETHYLENE DIRADICAL [J].
YAMAGUCHI, Y ;
OSAMURA, Y ;
SCHAEFER, HF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (26) :7506-7511