IMPROVED FSGO BASIS FUNCTIONS FOR AB-INITIO CALCULATIONS ON LARGE MOLECULES

被引:2
作者
CHENEY, BV [1 ]
机构
[1] UPJOHN CO,RES LABS,KALAMAZOO,MI 49001
关键词
D O I
10.1016/0009-2614(73)80331-8
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:31 / 36
页数:6
相关论文
共 24 条
[1]   THEORETICAL ANALYSIS OF EFFECTS OF HYDROGENATION IN HYDROCARBONS - ACCURATE SCF MO WAVEFUNCTIONS FOR C2H2 C2H4 AND C2H6 [J].
BUENKER, RJ ;
PEYERIMHOFF, SD ;
WHITTEN, JL .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (06) :2029-+
[2]   AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - OXYGEN-CONTAINING MOLECULES [J].
CHENEY, BV ;
CHRISTOF.RE .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (07) :3503-+
[3]  
CHENEY BV, 1971, INT J QUANTUM CHEM S, V5, P143
[4]   VIBRATION-ROTATION BANDS OF ACETYLENE AND THE MOLECULAR DIMENSIONS [J].
CHRISTENSEN, MT ;
EATON, DR ;
GREEN, BA ;
THOMPSON, HW .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1956, 238 (1212) :15-30
[5]   AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - HYDROCARBON CHARACTERIZATIONS [J].
CHRISTOF.RE ;
GENSON, DW ;
MAGGIORA, GM .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (01) :239-&
[6]   Ab initio calculations on large molecules using molecular fragments. Preliminary investigations [J].
Christoffersen, Ralph E. ;
Maggiora, Gerald M. .
CHEMICAL PHYSICS LETTERS, 1969, 3 (06) :419-423
[8]  
CHRISTOFFERSEN RE, PRIVATE COMMUNICATIO
[9]  
CHRISTOFFERSEN RE, 1972, ADV QUANTUM CHEM, V6, P333
[10]   DETERMINATION OF MOLECULAR STRUCTURES FROM GROUND STATE ROTATIONAL CONSTANTS [J].
COSTAIN, CC .
JOURNAL OF CHEMICAL PHYSICS, 1958, 29 (04) :864-874