DETERMINATION OF THE INTRINSIC REACTION COORDINATE - COMPARISON OF GRADIENT AND LOCAL QUADRATIC APPROXIMATION METHODS

被引:42
作者
ISCHTWAN, J
COLLINS, MA
机构
关键词
D O I
10.1063/1.454992
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:2881 / 2885
页数:5
相关论文
共 10 条
  • [1] BINKLEY JS, GAUSSIAN 82
  • [2] A FORMULATION OF REACTION COORDINATE
    FUKUI, K
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (23) : 4161 - &
  • [3] ALGORITHMS AND ACCURACY REQUIREMENTS FOR COMPUTING REACTION PATHS BY THE METHOD OF STEEPEST DESCENT
    GARRETT, BC
    REDMON, MJ
    STECKLER, R
    TRUHLAR, DG
    BALDRIDGE, KK
    BARTOL, D
    SCHMIDT, MW
    GORDON, MS
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (06) : 1476 - 1488
  • [4] GEAR W, 1971, NUMERICAL INITIAL PR
  • [5] THERMAL-DECOMPOSITION OF SILANE
    GORDON, MS
    GANO, DR
    BINKLEY, JS
    FRISCH, MJ
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (09) : 2191 - 2195
  • [6] ISCHTWAN JR, IN PRESS
  • [7] INTRINSIC REACTION COORDINATE - AN ABINITIO CALCULATION FOR HNC-]HCN AND H-+CH4-]CH4+H-
    ISHIDA, K
    MOROKUMA, K
    KOMORNICKI, A
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (05) : 2153 - 2156
  • [8] REACTION-PATH HAMILTONIAN FOR POLYATOMIC-MOLECULES
    MILLER, WH
    HANDY, NC
    ADAMS, JE
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) : 99 - 112
  • [9] ON EVALUATING THE REACTION-PATH HAMILTONIAN
    PAGE, M
    MCIVER, JW
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (02) : 922 - 935
  • [10] SCHMIDT MW, 1985, J AM CHEM SOC, V107, P2585, DOI 10.1021/ja00295a002