FREQUENCY OPTIMIZED POTENTIAL-ENERGY FUNCTIONS FOR THE GROUND-STATE SURFACES OF HCN AND HCP

被引:177
|
作者
MURRELL, JN [1 ]
CARTER, S [1 ]
HALONEN, LO [1 ]
机构
[1] THEORET CHEM DEPT,OXFORD OX1 3TG,ENGLAND
关键词
D O I
10.1016/0022-2852(82)90170-9
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
引用
收藏
页码:307 / 316
页数:10
相关论文
共 50 条
  • [1] SCF ABINITIO GROUND-STATE POTENTIAL-ENERGY SURFACES FOR HCN AND HCN-
    PACANSKY, J
    DALAL, NS
    BAGUS, PS
    CHEMICAL PHYSICS, 1978, 32 (02) : 183 - 187
  • [2] POTENTIAL-ENERGY FUNCTIONS FOR GROUND-STATE SURFACES OF HCO AND HNO
    CARTER, S
    MILLS, IM
    MURRELL, JN
    JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1979, 75 : 148 - 157
  • [3] DISSOCIATION ON GROUND-STATE POTENTIAL-ENERGY SURFACES
    BITTO, H
    GUYER, DR
    POLIK, WF
    MOORE, CB
    FARADAY DISCUSSIONS, 1986, 82 : 149 - 161
  • [4] POTENTIAL-ENERGY FUNCTIONS FOR THE GROUND-STATE SURFACES OF SO2 AND S2O
    MURRELL, JN
    CRAVEN, W
    VINCENT, M
    ZHU, ZH
    MOLECULAR PHYSICS, 1985, 56 (04) : 839 - 851
  • [5] THE GROUND-STATE POTENTIAL-ENERGY SURFACE OF DIAZENE
    JENSEN, HJA
    JORGENSEN, P
    HELGAKER, T
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (10) : 2895 - 2901
  • [6] GROUND-STATE POTENTIAL-ENERGY SURFACE OF PHOSPHINE OXIDE
    BOATZ, JA
    SCHMIDT, MW
    GORDON, MS
    JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (07): : 1743 - 1749
  • [7] THE GROUND-STATE POTENTIAL-ENERGY FUNCTION OF PO+
    SURKUS, AA
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1992, 48 (10): : 1501 - 1502
  • [9] ABINITIO STUDIES OF THE GROUND-STATE POTENTIAL-ENERGY SURFACE OF FORMAMIDE
    WRIGHT, GM
    SIMMONDS, RJ
    PARRY, DE
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1988, 9 (06) : 600 - 603
  • [10] CALCULATION OF POTENTIAL-ENERGY CURVES FOR GROUND-STATE OF HYDROGEN MOLECULE
    WILSON, S
    GERRATT, J
    MOLECULAR PHYSICS, 1975, 30 (03) : 777 - 787