BASIS-SET DEPENDENCE OF AB-INITIO CALCULATED VIBRATION FREQUENCIES

被引：0
|
作者：
FLOCK, M
RAMEK, M
机构：
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1993年
关键词：
D O I：
暂无
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：
Vibration frequencies for 2-aminoethanol, neutral glycine, glycolic acid, n-propylamine, n-propanol, and propionic acid were calculated on the ab-initio RHF level with a variety of standard basis sets including polarization and diffuse functions. Experimental frequencies, if available, are compared with these data and basis set suitability is discussed on the basis of this comparison. (C) 1993 John Wiley & Sons, Inc.
引用
收藏
页码：331 / 341
页数：11
相关论文
共 50 条
  • [21] AB-INITIO PSEUDOPOTENTIAL CALCULATION OF PHONON FREQUENCIES IN SILVER
    NIKULIN, VK
    TSAREV, YN
    PHYSICS LETTERS A, 1971, A 36 (04) : 337 - &
  • [22] AB-INITIO PREDICTIONS OF VIBRATIONAL FREQUENCIES FOR CATIONIC SPECIES
    PETERSON, PE
    ABUOMAR, M
    JOHNSON, TW
    PARHAM, R
    GOLDIN, D
    HENRY, C
    COOK, A
    DUNN, KM
    JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (16): : 5927 - 5933
  • [23] A NEW BASIS-SET FOR COMPUTING THE RESONANT FREQUENCIES OF VIBRATING MEMBRANES
    REUSTER, D
    KAYE, M
    EASTEP, FE
    JOURNAL OF SOUND AND VIBRATION, 1994, 178 (05) : 635 - 641
  • [24] BUCKYBOWLS - SYNTHESIS AND AB-INITIO CALCULATED STRUCTURE OF THE FIRST SEMIBUCKMINSTERFULLERENE
    RABIDEAU, PW
    ABDOURAZAK, AH
    FOLSOM, HE
    MARCINOW, Z
    SYGULA, A
    SYGULA, R
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (17) : 7891 - 7892
  • [25] COMPARATIVE STUDY OF CALCULATIONS ON WEAK HYDROGEN-BONDS WITH AN EXTENDED AB-INITIO BASIS SET AND A LIMITED GAUSSIAN BASIS SET
    JOHANSSON, A
    SUOMEN KEMISTILEHTI, 1972, 45 (09): : 266 - +
  • [26] SMALL GAUSSIAN BASIS SETS IN AB-INITIO CALCULATIONS
    JOHANSEN, H
    THEORETICA CHIMICA ACTA, 1971, 21 (01): : 9 - &
  • [27] AB-INITIO TECHNIQUES AND THE ART OF BASIS-SETS
    DAVIDSON, ER
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1994, 207 : 12 - COMP
  • [28] THE STRUCTURE OF NITROBENZENE AND THE INTERPRETATION OF THE VIBRATIONAL FREQUENCIES OF THE C-NO2 MOIETY ON THE BASIS OF AB-INITIO CALCULATIONS
    SHLYAPOCHNIKOV, VA
    KHAIKIN, LS
    GRIKINA, OE
    BOCK, CW
    VILKOV, LV
    JOURNAL OF MOLECULAR STRUCTURE, 1994, 326 : 1 - 16
  • [29] AB-INITIO CALCULATIONS ON AR-NO+ - STRUCTURE AND VIBRATIONAL FREQUENCIES
    WRIGHT, TG
    SPIRKO, V
    HOBZA, P
    JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (08): : 5403 - 5410
  • [30] VIBRATIONAL FREQUENCIES OF CYSTEINE AND SERINE ZWITTERIONS - AN AB-INITIO ASSIGNMENT
    TARAKESHWAR, P
    MANOGARAN, S
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1995, 51 (05): : 925 - 928
12345