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MULTIMODE calculations of the infrared spectra of H +7 and D +7 using ab initio potential energy and dipole moment surfaces

Theoretical Chemistry Accounts volume 132, Article number: 1413 (2013) Cite this article

Abstract

We present a new ab initio potential energy surface (PES) and a dipole moment surface (DMS) for H +7 in the bound region. The PES is a linear least-squares fit to 42,525 ab initio points whose energies were computed with CCSD(T)-F12b/cc-pVQZ-F12 theory, and the DMS is a fit to dipole moments calculated at MP2 level of theory. The PES and DMS describe the bound region of H +7 precisely. MULTIMODE (MM) calculations of the infrared spectra of H +7 and D +7 were performed using the new PES and DMS. These calculations were carried out at the lowest three stationary points using the single-reference version of MM, and only the five high-frequency modes were considered. The calculated spectra agree well with the recent experimental predissociation action spectra.

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Acknowledgments

C.Q. and J.M.B. thank NASA for financial support through Grant No. 370NNX12AF42G from the NASA Astrophysics Research and Analysis program. R.P. thanks the Centro de Calculo (IFF-CSIC) and SGAI (CSIC) for allocation of computer time. Supports from MICINN, Spain, Grant No. FIS2011-29596-C02-01, Consolider-Ingenio 2010 Programme CSD2009-00038 (MICINN), and COST Action CM1002 (CODECS) are gratefully acknowledged by R.P. We thank Mike Duncan for sending his experimental spectra.

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Authors and Affiliations

  1. Department of Chemistry, Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA, 30322, USA

    Chen Qu & Joel M. Bowman

  2. Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006, Madrid, Spain

    Rita Prosmiti

Authors
  1. Chen Qu
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  2. Rita Prosmiti
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  3. Joel M. Bowman
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Correspondence to Joel M. Bowman.

Additional information

Dedicated to Professor Thom Dunning and published as part of the special collection of articles celebrating his career upon his retirement.

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Qu, C., Prosmiti, R. & Bowman, J.M. MULTIMODE calculations of the infrared spectra of H +7 and D +7 using ab initio potential energy and dipole moment surfaces. Theor Chem Acc 132, 1413 (2013). https://doi.org/10.1007/s00214-013-1413-1

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  • DOI: https://doi.org/10.1007/s00214-013-1413-1

Keywords

  • H +7
  • Ab initio potential energy surface
  • Large-amplitude motion
  • MULTIMODE
  • Infrared spectrum