AB-INITIO CALCULATIONS OF CH3OH VIBRATIONAL FORCE CONSTANTS

被引：10
|
作者：
TAILLANDIER, E
DAVID, DJ
机构：
[1] UNIT ETUDE RECH EXPTL MED & BIOL HUMAINE, BOBIGNY, FRANCE
[2] UNIV PARIS, DEPT RECH PHYS, GRP INFRAROUGE, PARIS, FRANCE
[3] LAB CHIM ECOLE NORM SUPER JEUNES FILLES, 92 MONTROUGE, FRANCE
来源：
CHEMICAL PHYSICS | 1974年 / 4卷 / 01期
关键词：
D O I：
10.1016/0301-0104(74)80056-X
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：157 / 160
页数：4
相关论文
共 50 条
  • [1] Ab-initio molecular dynamics of CH3OH at the H2O/Pt interface
    Mattsson, TR
    Paddison, SJ
    NANOTECH 2003, VOL 3, 2003, : 471 - 473
  • [2] AB-INITIO CALCULATION OF FORCE CONSTANTS, VIBRATIONAL FREQUENCIES, AND EQUILIBRIUM GEOMETRY OF HCP
    BOTSCHWINA, P
    PECUL, K
    PREUSS, H
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1975, 30 (08): : 1015 - 1017
  • [3] Ab-Initio Calculations of the Vibrational Properties of Nanostructures
    Bester, Gabriel
    Han, Peng
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING'13: TRANSACTIONS OF THE HIGH PERFORMANCE COMPUTING CENTER, STUTTGART (HLRS) 2013, 2013, : 167 - 181
  • [4] AB-INITIO COMPUTATION OF FORCE CONSTANTS .2. ESTIMATION OF DISSOCIATION-ENERGIES FROM AB-INITIO SCF CALCULATIONS
    SCHLEGEL, HB
    WOLFE, S
    BERNARDI, F
    CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1975, 53 (23): : 3599 - 3601
  • [5] VIBRATIONAL SPECTROSCOPY AND AB-INITIO CALCULATIONS ON ALKYL XANTHATES
    HUANG, FK
    GARRELL, RL
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 285 - PHYS
  • [6] VIBRATIONAL AND ROTATIONAL SPECTRA AND AB-INITIO CALCULATIONS OF THIOCYANATOETHENE
    BEUKES, JA
    KLAEBOE, P
    MOLLENDAL, H
    NIELSEN, CJ
    JOURNAL OF MOLECULAR STRUCTURE, 1995, 349 : 37 - 40
  • [7] AB-INITIO CALCULATIONS OF HARMONIC FORCE CONSTANTS .5. APPLICATION TO NATURAL EXPANSIONS
    BISHOP, DM
    MACIAS, A
    JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02): : 647 - &
  • [8] AB-INITIO CALCULATIONS OF HARMONIC FORCE CONSTANTS .4. COMPARISON OF DIFFERENT METHODS
    BISHOP, DM
    MACIAS, A
    JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (09): : 3515 - &
  • [9] AB-INITIO CALCULATIONS OF HARMONIC FORCE CONSTANTS .6. APPLICATION TO SCF WAVEFUNCTIONS
    BISHOP, DM
    MACIAS, A
    JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (02): : 999 - &
  • [10] AB-INITIO CALCULATIONS OF HARMONIC FORCE CONSTANTS .3. AN EXACT CALCULATION OF H2+ FORCE CONSTANT
    BISHOP, DM
    JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (04): : 1541 - &
12345