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Triplet state solvation dynamics: Basics and applications
Applying solvation dynamics experiments to viscous liquids or glassy materials near their glass transition involves long lived triplet probes, whose time dependent phosphorescence signals depend upon ...

Direct ab initio variational calculation of vibrational energies of the H2O[centered ellipsis]Cl– complex and resolution of experimental differences

J. Chem. Phys. 113, 8401 (2000); doi:10.1063/1.1324704

Issue Date: 15 November 2000

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Stephan Irle and Joel M. Bowman
Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322
We report the direct ab initio calculation of vibrational energies of the chloride anion–water complex by interfacing the code MULTIMODE, which does variational calculations of vibrational energies, with GAUSSIAN, which does ab initio calculations of electronic energies. Convergence of the results with respect to the level of mode-coupling considered indicates that the present results are reliable enough to distinguish between two sets of conflicting experimental reports of these vibrational energies. ©2000 American Institute of Physics.
History: Received 10 August 2000; accepted 22 September 2000
Permalink: http://link.aip.org/link/?JCPSA6/113/8401/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Tp
    Molecular properties and interactions with photons Molecular spectra Vibrational analysis
  • 33.15.Mt
    Molecular properties and interactions with photons Properties of molecules and molecular ions Rotation, vibration, and vibration–rotation constants
  • 31.15.Ar
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • 31.15.Pf
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Variational techniques
  • 33.15.Bh
    Molecular properties and interactions with photons Properties of molecules and molecular ions General molecular conformation and symmetry; stereochemistry
  • YEAR: 2000

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (30)
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