INTRINSIC REACTION COORDINATE CALCULATIONS FOR REACTION PATHS POSSESSING BRANCHING POINTS

被引：27
作者：
BOSCH, E
MORENO, M
LLUCH, JM
BERTRAN, J
机构：
来源：
CHEMICAL PHYSICS LETTERS | 1989年 / 160卷 / 5-6期
关键词：
D O I：
10.1016/0009-2614(89)80060-0
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：543 / 548
页数：6
相关论文
共 27 条
[1]  
BAKER J, 1988, J COMPUT CHEM, V9, P466
[2]  
BALDRIDGE KK, IN PRESS
[3]  
BOSCH E, IN PRESS
[4]   EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F [J].
CLARK, T ;
CHANDRASEKHAR, J ;
SPITZNAGEL, GW ;
SCHLEYER, PV .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) :294-301
[5]   TUNNELLING AND REACTION-PATH CURVATURE EFFECTS IN THE ISOMERIZATION OF THE METHOXY RADICAL [J].
COLWELL, SM .
THEORETICA CHIMICA ACTA, 1988, 74 (02) :123-135
[6]   REACTION-PATH HAMILTONIAN STUDY OF THE ISOMERIZATION OF THE METHOXY RADICAL [J].
COLWELL, SM .
MOLECULAR PHYSICS, 1984, 51 (05) :1217-1233
[7]   SINGLET BIRADICALS AS INTERMEDIATES - CANONICAL VARIATIONAL TRANSITION-STATE THEORY RESULTS FOR TRIMETHYLENE [J].
DOUBLEDAY, C ;
MCIVER, JW ;
PAGE, M .
JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (15) :4367-4371
[8]  
FRISCH MJ, 1984, GAUSSIAN 86
[9]   A FORMULATION OF REACTION COORDINATE [J].
FUKUI, K .
JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (23) :4161-&
[10]   ALGORITHMS AND ACCURACY REQUIREMENTS FOR COMPUTING REACTION PATHS BY THE METHOD OF STEEPEST DESCENT [J].
GARRETT, BC ;
REDMON, MJ ;
STECKLER, R ;
TRUHLAR, DG ;
BALDRIDGE, KK ;
BARTOL, D ;
SCHMIDT, MW ;
GORDON, MS .
JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (06) :1476-1488
123