ABINITIO COUNTERPART OF INFRARED ATOMIC CHARGES

被引:70
作者
GUSSONI, M [1 ]
RAMOS, MN [1 ]
CASTIGLIONI, C [1 ]
ZERBI, G [1 ]
机构
[1] CNR,IST CHIM FIS MAT,I-16121 GENOA,ITALY
关键词
D O I
10.1016/0009-2614(87)80654-1
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:515 / 518
页数:4
相关论文
共 13 条
[1]   RELATIVE STABILITY OF 1,2-DIFLUOROETHYLENES [J].
BINKLEY, JS ;
POPLE, JA .
CHEMICAL PHYSICS LETTERS, 1977, 45 (02) :197-200
[2]  
BINKLEY JS, 1983, GAUSSIAN 82
[3]  
CASTIGLIONI C, 1985, J CHEM PHYS, V82, P353
[4]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[5]   INFRARED INTENSITIES - A NEW TOOL IN CHEMISTRY [J].
GUSSONI, M .
JOURNAL OF MOLECULAR STRUCTURE, 1986, 141 :63-92
[6]   FORMATION OF WEAK HYDROGEN-BONDED COMPLEXES AS PREDICTED BY EXPERIMENTAL ATOMIC CHARGES [J].
GUSSONI, M ;
CASTIGLIONI, C ;
ZERBI, G .
CHEMICAL PHYSICS LETTERS, 1983, 99 (02) :101-106
[7]   PHYSICAL MEANING OF ELECTROOPTICAL PARAMETERS DERIVED FROM INFRARED INTENSITIES [J].
GUSSONI, M ;
CASTIGLIONI, C ;
ZERBI, G .
JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (03) :600-604
[8]  
KING WT, 1982, VIBRATIONAL INTENSIT, pCH6
[9]  
KING WT, 1986, J PHYS CHEM, V90, P2521
[10]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS [J].
KRISHNAN, R ;
BINKLEY, JS ;
SEEGER, R ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :650-654