BOND FUNCTIONS FOR ABINITIO CALCULATIONS ON POLYATOMIC-MOLECULES - MOLECULES CONTAINING C,N,O AND H

被引:26
作者
NEISIUS, D
VERHAEGEN, G
机构
关键词
D O I
10.1016/0009-2614(81)85573-X
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:147 / 152
页数:6
相关论文
共 9 条
[1]  
BINKLEY JS, QCPE368 IND U QUANT
[2]   ANALYSIS OF CORRELATING VERSUS POLARIZING ROLE OF BOND FUNCTIONS IN CEPA-PNO COMPUTATIONS OF DIAZENE [J].
BURTON, PG .
MOLECULAR PHYSICS, 1977, 34 (01) :51-63
[3]  
BURTON PG, 1977, INT J QUANTUM CHEM Q, V11, P207
[4]  
DITCHFIELD R, QCPE236 IND U QUANT
[5]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[6]   EFFECT OF D-FUNCTIONS ON MOLECULAR-ORBITAL ENERGIES FOR HYDROCARBONS [J].
HARIHARAN, PC ;
POPLE, JA .
CHEMICAL PHYSICS LETTERS, 1972, 16 (02) :217-+
[7]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].
HEHRE, WJ ;
DITCHFIELD, R ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+
[8]   BOND FUNCTIONS FOR ABINITIO CALCULATIONS ON POLYATOMIC-MOLECULES - HYDROCARBONS [J].
NEISIUS, D ;
VERHAEGEN, G .
CHEMICAL PHYSICS LETTERS, 1979, 66 (02) :358-362
[9]   MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .1. SUBSTITUENT EFFECTS AND DIPOLE MOMENTS [J].
POPLE, JA ;
GORDON, M .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (17) :4253-&