Mass scaling for vibrational frequencies from ab initio calculations

被引：6

作者：

Irikura, KK ^{[1
]}

机构：

[1] Natl Inst Stand & Technol, Computat Chem Grp 100, Phys & Chem Properties Div, US Dept Commerce, Gaithersburg, MD 20899 USA

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 403卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.01.022

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：

Ab initio calculations of harmonic vibrational frequencies deviate from observed vibrational spectra because of errors in the ab initio potential and anharmonicity. Based upon the Morse model potential, an effective mass can be used to mimic anharmonic effects. Exploratory calculations show that this strategy is effective for diatomic molecules. Parametric expressions are provided for predicting fundamental frequencies and zero-point energies from calculated harmonic frequencies. (C) 2005 Published by Elsevier B.V.

引用

页码：275 / 279

页数：5

共 50 条

[31] 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
[32] 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
[33] Toward spectroscopic accuracy of ab initio calculations of vibrational frequencies and related quantities: a case study of the HF molecule
H. Müller
R. Franke
S. Vogtner
R. Jaquet
W. Kutzelnigg
Theoretical Chemistry Accounts, 1998, 100 : 85 - 102
[34] Toward spectroscopic accuracy of ab initio calculations of vibrational frequencies and related quantities:: a case study of the HF molecule
Müller, H
Franke, R
Vogtner, S
Jaquet, R
Kutzelnigg, W
THEORETICAL CHEMISTRY ACCOUNTS, 1998, 100 (1-4) : 85 - 102
[35] Vibrational spectra, conformational equilibria, ab initio calculations and vibrational assignments of ethylmethylfluorosilane
Guirgis, Gamil A.
Horn, Anne
Klaeboe, Peter
Nielsen, Claus J.
JOURNAL OF MOLECULAR STRUCTURE, 2006, 825 (1-3) : 101 - 114
[36] Ab initio and DFT calculations of the structure and vibrational spectra of trigonelline
Szafran, M
Koput, J
Dega-Szafran, Z
Pankowski, M
JOURNAL OF MOLECULAR STRUCTURE, 2002, 614 (1-3) : 97 - 108
[37] 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
[38] Vibrational spectrum and ab initio calculations of m-xylene
Zhang, S
Tang, BF
Wang, YM
Zhang, B
CHEMICAL PHYSICS LETTERS, 2004, 397 (4-6) : 495 - 499
[39] Conformational analysis of piperazine by vibrational spectroscopy and ab initio calculations
Marques, MPM
De Carvalho, LAEB
SPECTROSCOPY OF BIOLOGICAL MOLECULES: MODERN TRENDS, 1997, : 549 - 550
[40] The muonium adduct to biacetyl - ab initio calculations and vibrational averaging
Macrae, R. M.
Briere, T. M.
Hyperfine Interactions, 106 (1-4):

← 1 2 3 4 5 →