ON EXTRACTING THE BULK PROPERTIES FROM RESULTS OF SMALL CLUSTER CALCULATIONS

被引:25
作者
CIOSLOWSKI, J
机构
关键词
D O I
10.1016/0009-2614(88)85241-2
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
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页码:446 / 450
页数:5
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共 14 条
[1]   FSGO-CO STUDY OF THE LONG-RANGE EFFECTS ON CALCULATED CONFORMATIONAL STABILITY AND ON ONE-ELECTRON LEVELS OF POLYETHYLENE [J].
BREDAS, JL ;
ANDRE, JM ;
DELHALLE, J .
CHEMICAL PHYSICS, 1980, 45 (01) :109-118
[2]   AN IRREGULAR DEPENDENCE OF THE TOTAL ELECTRONIC-ENERGY OF CLUSTERS ON THEIR SIZE [J].
CIOSLOWSKI, J ;
KERTESZ, M .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (12) :7193-7197
[3]  
Hehre W. J., 1986, AB INITIO MOL ORBITA
[4]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].
HEHRE, WJ ;
STEWART, RF ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+
[5]   ABINITIO STUDIES ON POLYMERS .5. ALL-TRANS-POLYETHYLENE [J].
KARPFEN, A .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (01) :238-245
[6]   ABINITIO CALCULATIONS ON MODEL CHAINS [J].
KARPFEN, A .
THEORETICA CHIMICA ACTA, 1978, 50 (01) :49-65
[7]   ABINITIO CRYSTAL ORBITAL METHOD [J].
KERTESZ, M .
ACTA PHYSICA ACADEMIAE SCIENTIARUM HUNGARICAE, 1976, 41 (02) :107-123
[8]   ABINITIO CRYSTAL ORBITAL STUDY OF HCN LINEAR-CHAIN [J].
KERTESZ, M ;
KOLLER, J ;
AZMAN, A .
CHEMICAL PHYSICS LETTERS, 1976, 41 (01) :146-148
[9]   ELECTRONIC-STRUCTURE OF POLYMERS [J].
KERTESZ, M .
ADVANCES IN QUANTUM CHEMISTRY, 1982, 15 :161-214
[10]   AB-INITIO CRYSTAL ORBITAL TREATMENT OF HYDROGEN-FLUORIDE (HF) CHAINS [J].
KERTESZ, M ;
KOLLER, J ;
AZMAN, A .
CHEMICAL PHYSICS LETTERS, 1975, 36 (05) :576-579