SEMIEMPIRICAL CALCULATIONS OF INTERNAL BARRIERS TO ROTATION AND RING PUCKERING .2. MINDO-3 STUDY

被引:25
作者
COMBS, LL
ROSSIE, M
机构
[1] MISSISSIPPI STATE UNIV,DEPT CHEM,MISSISSIPPI STATE,MS 39762
[2] MISSISSIPPI STATE UNIV,DEPT PHYS,MISSISSIPPI STATE,MS 39762
关键词
D O I
10.1016/0022-2860(76)80040-3
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:1 / 7
页数:7
相关论文
共 15 条
[1]   GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1285-1293
[2]   GROUND-STATES OF SIGMA-BONDED MOLECULES .18. IMPROVED VERSION OF MINDO/2 AND ITS APPLICATION TO CARBONIUM-IONS AND PROTONATED CYCLOPROPANES [J].
BODOR, N ;
LO, DH ;
DEWAR, MJS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (15) :5303-&
[3]  
CHEUNG CS, 1971, TETRAHEDRON, V27, P698
[4]   SEMIEMPIRICAL CALCULATIONS OF INTERNAL BARRIERS TO ROTATION AND RING PUCKERING .1. PRESENT TECHNIQUES [J].
COMBS, LL ;
HOLLOMAN, M .
JOURNAL OF PHYSICAL CHEMISTRY, 1975, 79 (05) :512-521
[5]  
COMBS LL, TO BE PUBLISHED
[6]   VARIANCE ALGORITHM FOR MINIMIZATION [J].
DAVIDON, WC .
COMPUTER JOURNAL, 1968, 10 (04) :406-&
[7]   VIBRATIONAL SPECTRA AND STRUCTURE OF SMALL RING COMPOUNDS .18. 3-OXETANONE [J].
DURIG, JR ;
MORRISSE.AC ;
HARRIS, WC .
JOURNAL OF MOLECULAR STRUCTURE, 1970, 6 (05) :375-&
[8]   FUNCTION MINIMIZATION WITHOUT EVALUATING DERIVATIVES - A REVIEW [J].
FLETCHER, R .
COMPUTER JOURNAL, 1965, 8 (01) :33-41
[9]   A RAPIDLY CONVERGENT DESCENT METHOD FOR MINIMIZATION [J].
FLETCHER, R ;
POWELL, MJD .
COMPUTER JOURNAL, 1963, 6 (02) :163-&
[10]   MICROWAVE SPECTRUM AND RING-PUCKERING VIBRATION IN 1,1-DIFLUOROCYCLOBUTANE [J].
LUNTZ, AC .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (03) :1109-&