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Fermi resonance in CO2: A combined electronic coupled-cluster and vibrational configuration-interaction prediction

J. Chem. Phys. 126, 124303 (2007); doi:10.1063/1.2710256

Published 23 March 2007

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Valerie Rodriguez-Garcia and So Hirata
Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611-8435

Kiyoshi Yagi and Kimihiko Hirao
Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan and CREST, Japan Science and Technology Agency, Saitama 332-0012, Japan

Tetsuya Taketsugu
Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810, Japan

Igor Schweigert
Department of Chemistry, University of California, Irvine, California 92697-2025

Mitsuo Tasumi
Saitama University, Saitama 338-8570, Japan
The authors present a first-principles prediction of the energies of the eight lowest-lying anharmonic vibrational states of CO2, including the fundamental symmetric stretching mode and the first overtone of the fundamental bending mode, which undergo a strong coupling known as Fermi resonance. They employ coupled-cluster singles, doubles, and (perturbative) triples [CCSD(T) and CCSDT] in conjunction with a range of Gaussian basis sets (up to cc-pV5Z, aug-cc-pVQZ, and aug-cc-pCVTZ) to calculate the potential energy surfaces (PESs) of the molecule, with the errors arising from the finite basis-set sizes eliminated by extrapolation. The resulting vibrational many-body problem is solved by the vibrational self-consistent-field and vibrational configuration-interaction (VCI) methods with the PESs represented by a fourth-order Taylor expansion or by numerical values on a Gauss-Hermite quadrature grid. With the VCI, the best theoretical estimates of the anharmonic energy levels agree excellently with experimental values within 3.5  cm−1 (the mean absolute deviation). The theoretical (experimental) anharmonic frequencies of the Fermi doublet are 1288.9 (1285.4) and 1389.3 (1388.2)  cm−1. ©2007 American Institute of Physics
History: Received 15 November 2006; accepted 25 January 2007; published 23 March 2007
Permalink: http://link.aip.org/link/?JCPSA6/126/124303/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Dv
    Coupled cluster theory (atoms and molecules)
  • 31.15.Ne
    Self-consistent-field methods (atoms and molecules)
  • 31.25.-v
    Electron correlation calculations for atoms and molecules
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • YEAR: 2007

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