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Rotational energy transfer in NO (A 2Sigma+,v[prime] = 0) by N2 and O2 at room temperature
State-to-state rotational energy transfer (RET) rate coefficients for NO (A 2+, v = 0, J = 5.5, 11.5, 17.5) were measured for N2 and O2 at room temperature using a pump-probe method. The NO A 2+ state...
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The chlorobenzene-argon ground state intermolecular potential energy surface
Using the coupled cluster singles and doubles including connected triple excitations model with the augmented correlation consistent polarized valence double basis set extended with a set of 3s3p2d1f...

Ab initio vibrational state calculations with a quartic force field: Applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6

J. Chem. Phys. 121, 1383 (2004); doi:10.1063/1.1764501

Issue Date: 15 July 2004

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Kiyoshi Yagi and Kimihiko Hirao
Department of Applied Chemistry, Graduate School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan

Tetsuya Taketsugu
Department of Chemistry, Ochanomizu University, Tokyo 112-8610, Japan

Michael W. Schmidt and Mark S. Gordon
Department of Chemistry, Iowa State University, Ames, Iowa 50011
For polyatomic molecules, n-mode coupling representations of the quartic force field (nMR-QFF) are presented, which include terms up to n normal coordinate couplings in a fourth-order polynomial potential energy function. The computational scheme to evaluate third-and fourth-order derivatives by finite differentiations of the energy is fully described. The code to generate the nMR-QFF has been implemented into GAMESS program package and interfaced with the vibrational self-consistent field (VSCF) and correlation corrected VSCF (cc-VSCF) methods. As a demonstration, fundamental frequencies have been calculated by the cc-VSCF method based on 2MR-QFF for formaldehyde, ethylene, methanol, propyne, and benzene. The applications show that 2MR-QFF is a highly accurate potential energy function, with errors of 1.0–1.9% relative to the experimental value in fundamental frequencies. This approach will help quantitative evaluations of vibrational energies of a general molecule with a reasonable computational cost. ©2004 American Institute of Physics.
History: Received 16 March 2004; accepted 29 April 2004
Permalink: http://link.aip.org/link/?JCPSA6/121/1383/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 31.15.Ne
    Self-consistent-field methods (atoms and molecules)
  • 34.30.+h
    Intramolecular energy transfer; intramolecular dynamics; dynamics of van der Waals molecules
  • YEAR: 2004

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ISSN:
0021-9606 (print)   1089-7690 (online)
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