ISOTOPE RULES FOR HARMONIC VIBRATIONAL FREQUENCIES OF ISOTOPIC MOLECULES - GENERALIZATION OF MAYANTS METHOD

被引:9
|
作者
STREY, G
CEDERBAUM, LS
ENGELKE, K
机构
来源
JOURNAL OF CHEMICAL PHYSICS | 1971年 / 54卷 / 10期
关键词
D O I
10.1063/1.1674689
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:4402 / +
相关论文
共 50 条
  • [41] Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone
    Hino, O
    Kinoshita, T
    Chan, GKL
    Bartlett, RJ
    JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (11):
  • [42] A SYSTEMATIC THEORETICAL-STUDY OF HARMONIC VIBRATIONAL FREQUENCIES - THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) METHOD
    BESLER, BH
    SCUSERIA, GE
    SCHEINER, AC
    SCHAEFER, HF
    JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (01): : 360 - 366
  • [43] Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models
    Yang, Jun
    Haettig, Christof
    JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (12):
  • [44] Integrated molecular orbital method with harmonic cap for molecular forces and its application to geometry optimization and the calculation of vibrational frequencies
    Corchado, JC
    Truhlar, DG
    JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (11): : 1895 - 1898
  • [45] IDENTIFICATION OF FREQUENCIES IN IR-VIBRATIONAL SPECTRA OF ACETIC AND PHENYLACETIC ACIDS BY ISOTOPIC LABELS - THE METHOD OF THE ESTIMATION OF BINDING-ENERGIES
    PETROV, AK
    ABZIANIDZE, TG
    EGIAZAROV, AS
    OZIASHVILI, ED
    IZVESTIYA SIBIRSKOGO OTDELENIYA AKADEMII NAUK SSSR SERIYA KHIMICHESKIKH NAUK, 1983, (03): : 101 - 106
  • [46] Harmonic Vibrational Frequency Simulation of Pharmaceutical Molecules via a Novel Multi-Molecular Fragment Interception Method
    Wang, Linjie
    Zhang, Pengtu
    Geng, Yali
    Zhu, Zaisheng
    Yuan, Shiling
    MOLECULES, 2023, 28 (12):
  • [47] An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: Application to 1,2,4-triazole derivatives
    Borowski, Piotr
    Pilorz, Karol
    Pitucha, Monika
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2010, 75 (05) : 1470 - 1475
  • [48] An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: Application to toluene, styrene and its 4-methyl derivative
    Borowski, Piotr
    Fernandez-Gomez, Manuel
    Fernandez-Liencres, Maria-Paz
    Pena Ruiz, Tomas
    Quesada Rincon, Manuel
    JOURNAL OF MOLECULAR STRUCTURE, 2009, 924 : 493 - 503
  • [49] SYSTEMATIC GVB STUDY OF HARMONIC VIBRATIONAL FREQUENCIES AND DIPOLE-MOMENT DERIVATIVES - THE VINYL RADICAL C2H3 AND OTHER SIMPLE MOLECULES
    DUPUIS, M
    WENDOLOSKI, JJ
    JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (11): : 5696 - 5702
  • [50] A METHOD FOR THE CALCULATION OF NORMAL-MODE VIBRATIONAL FREQUENCIES USING SYMMETRY COORDINATES - APPLICATION TO THE CALCULATION OF SECONDARY DEUTERIUM-ISOTOPE EFFECTS ON CARBOCATIONS
    HOUT, RF
    LEVI, BA
    HEHRE, WJ
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (04) : 499 - 505