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

被引：18

作者：

Kamarchik, Eugene ^{[1
]}

Toffoli, Daniele ^{[2
]}

Christiansen, Ove ^{[3
]}

Bowman, Joel M. ^{[4
]}

机构：

[1] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA

[2] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey

[3] Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark

[4] Emory Univ, Dept Chem, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 119卷

基金：

美国国家科学基金会;

关键词：

Potential energy surfaces; Anharmonic vibrations; Ab initio calculations; Complexes; Hydrogen bonding; IR spectra; VIBRATIONAL SPECTROSCOPY; BASIS-SETS; HYDRATION; SPECTRUM; SYSTEMS; BR; CL;

D O I：

10.1016/j.saa.2013.04.076

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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.

引用

页码：59 / 62

页数：4

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