期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 119, 期 -, 页码 59-62出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2013.04.076
关键词
Potential energy surfaces; Anharmonic vibrations; Ab initio calculations; Complexes; Hydrogen bonding; IR spectra
类别
资金
- National Science Foundation [CHE-1145227]
- Department of Energy [DE DFG02-97ER14782]
- Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC04-94-AL85000]
We present full-dimensional, ab initio potential energy and dipole moment surfaces for the F-(H2O) complex. The potential surface is a permutationally invariant fit to 16,114 coupled-cluster single double (triple)/aVTZ energies, while the dipole surface is a covariant fit to 11,395 CCSD(T)/aVTZ dipole moments. Vibrational self-consistent field/vibrational configuration interaction (VSCF/VCI) calculations of energies and the IR-spectrum are presented both for F-(H2O) and for the deuterated analog, F-(D2O). A one-dimensional calculation of the splitting of the ground state, due to equivalent double-well global minima, is also reported. (C) 2013 Elsevier B.V. All rights reserved.
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