NON-POTENTIAL ENERGY (NPE) EFFECTS IN ORGANIC-CHEMICAL REACTIONS - DEVELOPMENT OF A SUITABLE FORCE-FIELD

被引:19
作者
CHALK, CD [1 ]
HUTLEY, BG [1 ]
MCKENNA, J [1 ]
SIMS, LB [1 ]
WILLIAMS, IH [1 ]
机构
[1] UNIV SHEFFIELD,DEPT CHEM,SHEFFIELD S3 7HF,S YORKSHIRE,ENGLAND
关键词
D O I
10.1021/ja00392a002
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:260 / 268
页数:9
相关论文
共 53 条
[1]  
[Anonymous], 1976, ADV PHYS ORG CHEM
[2]  
BERTIE JE, 1973, CAN J CHEM, V51, P3344, DOI 10.1139/v73-499
[3]  
Brown J.K., 1954, PHILOS T R SOC A, V247, P35, DOI 10.1098/rsta.1954.0012
[4]   THE FREQUENCY NV-2 IN THE INFRA-RED SPECTRUM OF CH4 [J].
BURGESS, JS .
PHYSICAL REVIEW, 1949, 76 (02) :302-303
[5]   EFFECT OF ENVIRONMENT ON LOW-FREQUENCY VIBRATIONS [J].
CAMPAGNARO, GE ;
HAQUE, I ;
SOUTER, CE ;
WOOD, JL .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1974, A-30 (02) :517-527
[6]   CONTRIBUTION TO THEORY OF ENZYME CATALYSIS - POTENTIAL IMPORTANCE OF VIBRATIONAL ACTIVATION ENTROPY [J].
COOK, DB ;
MCKENNA, J .
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1974, (10) :1223-1225
[7]   GROUND-STATES OF MOLECULES .37. MINDO-3 CALCULATIONS OF MOLECULAR VIBRATION FREQUENCIES [J].
DEWAR, MJS ;
FORD, GP .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (06) :1685-1691
[8]  
DUNCAN JL, 1975, MOL SPECTROSC, V3, P104
[9]   LOW-FREQUENCY MODES IN MOLECULAR CRYSTALS .6. METHYL TORSIONS AND BARRIERS TO INTERNAL ROTATION OF C(CH3)4, C(CD3)4, SI(CH3)4, GE(CH3)4, AND SN(CH3)4 [J].
DURIG, JR ;
CRAVEN, SM ;
BRAGIN, J .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (04) :2046-&
[10]   LOW-FREQUENCY VIBRATIONS OF MOLECULAR SOLIDS .11. TORSIONAL FREQUENCIES AND BARRIERS TO INTERNAL ROTATION OF SOME SINGLE METHYL ROTORS IN SOLID STATE [J].
DURIG, JR ;
PLAYER, CM ;
BRAGIN, J .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :460-+