THE LOW-LYING ELECTRONIC EXCITATIONS IN LONG POLYENES - A PPP-MRD-CL STUDY

被引：300
作者：
TAVAN, P
SCHULTEN, K
机构：
来源：
JOURNAL OF CHEMICAL PHYSICS | 1986年 / 85卷 / 11期
关键词：
D O I：
10.1063/1.451442
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：6602 / 6609
页数：8
相关论文
共 41 条
[1]   LONG POLYENE AND POLYDIACETYLENE OLIGOMERS - PARISER-PARR-POPLE INVESTIGATION OF THE GEOMETRIC AND ELECTRONIC-STRUCTURES IN THE 1ST 1BU EXCITED-STATE [J].
BREDAS, JL ;
DORY, M ;
ANDRE, JM .
JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (10) :5242-5249
[2]   INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].
BUENKER, RJ ;
PEYERIMH.SD .
THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58
[3]   ALL-VALENCE-ELECTRON CI TREATMENT OF ELECTRONIC-SPECTRUM OF TRANS-BUTADIENE [J].
BUENKER, RJ ;
SHIH, S ;
PEYERIMHOFF, SD .
CHEMICAL PHYSICS LETTERS, 1976, 44 (02) :385-393
[4]   RESONANCE RAMAN-SPECTROSCOPY OF BUTADIENE - DEMONSTRATION OF A 21AG STATE BELOW THE 11BU V-STATE [J].
CHADWICK, RR ;
GERRITY, DP ;
HUDSON, BS .
CHEMICAL PHYSICS LETTERS, 1985, 115 (01) :24-28
[5]  
CICEK J, 1974, INT J QUANTUM CHEM, V8, P250
[6]   ELECTRON-IMPACT STUDY OF THE ENERGY-LEVELS OF TRANS-1,3-BUTADIENE [J].
DOERING, JP .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (08) :3902-3909
[7]  
DUCASSE LR, 1982, J CHEM PHYS, V76, P4094
[8]   CONVERGENCE OF AN IMPROVED CIPSI ALGORITHM [J].
EVANGELISTI, S ;
DAUDEY, JP ;
MALRIEU, JP .
CHEMICAL PHYSICS, 1983, 75 (01) :91-102
[9]   THEORY OF ELECTRONIC-STRUCTURES AND LATTICE-DISTORTIONS IN POLYACETYLENE AND ITINERANT PEIERLS SYSTEMS .2. COULOMB INTERACTION DEPENDENCES OF THE HF GROUND-STATE, LATTICE DIMERIZATION AND 1BU EXCITED-STATE IN REGULAR TRANS-POLYACETYLENE [J].
FUKUTOME, H ;
SASAI, M .
PROGRESS OF THEORETICAL PHYSICS, 1983, 69 (01) :1-19
[10]   THEORY OF ELECTRONIC-STRUCTURES AND LATTICE-DISTORTIONS IN POLYACETYLENE AND ITINERANT PEIERLS SYSTEMS .3. COULOMB EFFECTS ON SOLITONS AND EFFECTIVE COULOMB POTENTIAL IN TRANS-POLYACETYLENE [J].
FUKUTOME, H ;
SASAI, M .
PROGRESS OF THEORETICAL PHYSICS, 1983, 69 (02) :373-395
12345