Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential
Eugene Kamarchik1, Yimin Wang, Joel M Bowman
1Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA. ekamarc@emory.edu
Abstract:
We present a full-dimensional potential energy surface and a dipole moment surface (DMS) for hydrated sodium ion. These surfaces are based on an n-body expansion for both the potential energy and the dipole moment, truncated at the two-body level for the H(2)O-Na(+) interaction and also for the DMS. The water-water interaction is truncated at the three-body level. The new full-dimensional two-body H(2)O-Na(+) potential is a fit to roughly 20,000 coupled-cluster single double (triple)/aug-cc-pVTZ energies. Properties of this two-body potential and the potential describing (H(2)O)(n)Na(+) clusters, with n up to 4 are given. We then report anharmonic, coupled vibrational calculations with the "local-monomer model" to obtain infrared spectra and also 0 K radial distribution functions for these clusters. Some comparisons are made with the recent infrared predissociation spectroscopy experiments of Miller and Lisy [J. Am. Chem. Soc. 130, 15381 (2008).].
Related Concept Videos
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
Infrared (IR) Spectroscopy: Overview
Different compounds display unique properties due to their...
UV–Vis Spectroscopy: Molecular Electronic Transitions
Atomic Spectroscopy: Absorption, Emission, and Fluorescence
Molecular Spectroscopy: Absorption and Emission


