AB-INITIO CALCULATION OF VIBRATIONAL FORCE-FIELD OF WATER DIMER

被引：162
|
作者：
CURTISS, LA [1 ]
POPLE, JA [1 ]
机构：
[1] CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 1975年 / 55卷 / 1-3期
关键词：
D O I：
10.1016/0022-2852(75)90245-3
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：1 / 14
页数：14
相关论文
共 50 条
  • [31] AB-INITIO METHANE DIMER INTERMOLECULAR POTENTIALS
    NAGY, J
    WEAVER, DF
    SMITH, VH
    MOLECULAR PHYSICS, 1995, 85 (06) : 1179 - 1192
  • [32] AB-INITIO CALCULATIONS OF CH3OH VIBRATIONAL FORCE CONSTANTS
    TAILLANDIER, E
    DAVID, DJ
    CHEMICAL PHYSICS, 1974, 4 (01) : 157 - 160
  • [33] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE
    BLOM, CE
    ALTONA, C
    MOLECULAR PHYSICS, 1976, 31 (05) : 1377 - 1391
  • [34] ZEKE photoelectron spectroscopy and ab initio force-field calculation of 1,2,4,5-tetrafluorobenzene
    Sato, S.
    Ikeda, K.
    Kimura, K.
    Journal of Electron Spectroscopy and Related Phenomena, 1998, 88-91 : 137 - 142
  • [35] A VIBRATIONAL FORCE-FIELD FOR ACETALDEHYDE
    WIBERG, KB
    WALTERS, V
    COLSON, SD
    JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (20): : 4723 - 4728
  • [36] ZEKE photoelectron spectroscopy and ab initio force-field calculation of 1,2,4,5-tetrafluorobenzene
    Sato, S
    Ikeda, K
    Kimura, K
    JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1998, 88 : 137 - 142
  • [37] AB-INITIO LIQUID WATER
    LAASONEN, K
    SPRIK, M
    PARRINELLO, M
    CAR, R
    JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (11): : 9080 - 9089
  • [38] ON VIBRATIONAL FORCE-FIELD CALCULATIONS
    MURPHY, WF
    CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1991, 69 (11): : 1672 - 1678
  • [39] Vibrational spectra of medium size molecular systems from DFT and ab-initio quartic force field calculations
    Pouchan, C.
    Begue, D.
    Carbonniere, P.
    Gohaud, N.
    IN THE FRONTIERS OF COMPUTATIONAL SCIENCE, 2005, 3 : 168 - 179
  • [40] AB-INITIO VIBRATIONAL ANALYSIS OF DIMETHYL-PHOSPHATE - A MOLECULAR-FORCE FIELD FOR THE PHOSPHATE GROUP OF DNA
    GUAN, Y
    THOMAS, GJ
    BIOPHYSICAL JOURNAL, 1994, 66 (02) : A154 - A154
12345