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Anharmonic vibrational properties by a fully automated second-order perturbative approach

J. Chem. Phys. 122, 014108 (2005); doi:10.1063/1.1824881

Published 14 December 2004

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Vincenzo Barone
Laboratorio di Struttura e Dinamica Molecolare, Dipartimento di Chimica, Università "Federico II," Complesso Universitario Monte Sant'Angelo, Via Cintia, I-80126 Napoli, Italy
This paper describes the implementation of a fully automated code for the building of anharmonic force constants and their use in a second-order perturbative evaluation of vibrorotational parameters. Next, a number of test applications are discussed, which show the strengths and limits of various computational levels. ©2005 American Institute of Physics.
History: Received 21 June 2004; accepted 5 October 2004; published 14 December 2004
Permalink: http://link.aip.org/link/?JCPSA6/122/014108/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • 31.15.Md
    Perturbation theory (atoms and molecules)
  • 33.20.Vq
    Vibration-rotation analysis (molecular spectra)
  • YEAR: 2004

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PUBLICATION DATA

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