Ab initio potential energy and dipole moment surfaces of the F-(H2O) complex

Date

2014-02-05

Author

Kamarchik, Eugene
Toffolı, Danıele
Christiansen, Ove
Bowman, Joel M.

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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.

Subject Keywords

Instrumentation, Analytical Chemistry, Spectroscopy, Atomic and Molecular Physics, and Optics

URI

https://hdl.handle.net/11511/52092

Journal

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

DOI

https://doi.org/10.1016/j.saa.2013.04.076

Collections

Department of Chemistry, Article

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Citation Formats

E. Kamarchik, D. Toffolı, O. Christiansen, and J. M. Bowman, “Ab initio potential energy and dipole moment surfaces of the F-(H2O) complex,” SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, pp. 59–62, 2014, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/52092.