NEED OF PRECISION IN CALCULATION OF LCAO DENSITY MATRIX OF POLYMERS

被引:15
作者
DELHALLE, J
机构
[1] FAC UNIV NOTRE DAME PAIX, LAB CHIM THEORIQUE APPL, 61 RUE BRUSSELES, B-5000 NAMUR, BELGIUM
[2] CTR EUROPEEN CALCUL ATOMIQUE & MOLEC, BATIMENT 506, 91 ORSAY, FRANCE
关键词
D O I
10.1002/qua.560080207
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:201 / 208
页数:8
相关论文
共 25 条
[1]  
Andre J. M., 1971, International Journal of Quantum Chemistry, V5, P67, DOI 10.1002/qua.560050105
[2]  
Andre J. M., 1970, Computer Physics Communications, V1, P391, DOI 10.1016/0010-4655(70)90013-5
[3]  
ANDRE JJ, TO BE PUBLISHED
[4]   THEORETICAL STUDY OF AN INFINITE POLYENIC CHAIN BY LCAO-SCF-CO METHOD [J].
ANDRE, JM ;
LEROY, G .
THEORETICA CHIMICA ACTA, 1967, 9 (02) :123-&
[5]   SELF-CONSISTENT FIELD THEORY FOR ELECTRONIC STRUCTURE OF POLYMERS [J].
ANDRE, JM .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (04) :1536-&
[6]  
ANDRE JM, 1970, B SOC CHIM BELG, V79, P257
[7]  
ANDRE JM, 1967, INT J QUANTUM CHEM, V1, P427
[8]   INDO AND MINDO/2 CRYSTAL ORBITAL STUDY OF POLYACETYLENE, POLYETHYLENE, AND POLYGLYCINE [J].
BEVERIDGE, DL ;
LADIK, J .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (10) :4744-+
[9]   AN ALGORITHM FOR FILON QUADRATURE [J].
CHASE, SM ;
FOSDICK, LD .
COMMUNICATIONS OF THE ACM, 1969, 12 (08) :453-&
[10]  
CHASE SM, 1969, COMMUN ACM, V12, P457, DOI 10.1145/363196.363210