Uncertainties in scaling factors for ab initio vibrational frequencies

被引:0
|
作者
Johnson, RD
Irikura, KK
Kacker, RN
机构
[1] NIST, Computat Chem Grp, Gaithersburg, MD 20899 USA
[2] NIST, Stat Engn Div, Gaithersburg, MD 20899 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
282-PHYS
引用
收藏
页码:U2903 / U2904
页数:2
相关论文
共 50 条
  • [1] Uncertainties in scaling factors for ab initio vibrational frequencies
    Irikura, KK
    Johnson, RD
    Kacker, RN
    JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (37): : 8430 - 8437
  • [2] Uncertainties in scaling factors for ab initio anharmonic vibrational frequencies
    Johnson, Russell D., II
    Irikura, Karl K.
    Kacker, Raghu N.
    Kessel, Ruediger Kessel
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
  • [3] Scaling Factors and Uncertainties for ab Initio Anharmonic Vibrational Frequencies
    Johnson, Russell D., III
    Irikura, Karl K.
    Kacker, Raghu N.
    Kessel, Ruediger
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (09) : 2822 - 2828
  • [4] Uncertainties in scaling factors for ab initio vibrational zero-point energies
    Irikura, Karl K.
    Johnson, Russell D., III
    Kacker, Raghu N.
    Kessel, Ruediger
    JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (11):
  • [5] Mass scaling for vibrational frequencies from ab initio calculations
    Irikura, KK
    CHEMICAL PHYSICS LETTERS, 2005, 403 (4-6) : 275 - 279
  • [6] Uncertainties in scaling factors for ab initio vibrational zero-point energies (vol 130, 114102, 2009)
    Irikura, Karl K.
    Johnson, Russell D., III
    Kacker, Raghu N.
    Kessel, Ruediger
    JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (16):
  • [7] Vibrational frequencies of proline and hydroxyproline - An ab initio study
    Tarakeshwar, P
    Manogaran, S
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1996, 365 (2-3): : 167 - 181
  • [8] Ab initio calculation of vibrational frequencies of AsO glass
    Rosli, Ahmad Nazrul
    Zabidi, Noriza Ahmad
    Abu Kassim, Hasan
    Shrivastava, Keshav N.
    JOURNAL OF NON-CRYSTALLINE SOLIDS, 2010, 356 (6-8) : 428 - 433
  • [9] AB-INITIO VIBRATIONAL FREQUENCIES OF THE TRIFLIC ACID MOLECULE
    GEJJI, SP
    HERMANSSON, K
    LINDGREN, J
    JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (27): : 6986 - 6989
  • [10] Ab initio study of conformations and vibrational frequencies of squaric acid
    Zhou, LX
    Tian, AM
    Chen, YZ
    Li, JC
    Yan, GS
    ACTA CHIMICA SINICA, 1996, 54 (07) : 625 - 631