Journal
MOLECULAR PHYSICS
Volume 105, Issue 9, Pages 1271-1282Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970701420516
Keywords
-
Ask authors/readers for more resources
This work describes adsorption and internal vibrational motion of the water monomer on the Cu(110) surface. We have computed the vibrational wave numbers for the adsorbed water using anharmonic variational calculations previously applied to the gas phase molecule. The three-dimensional potential energy surface for the vibrational motion of the water molecule has been computed using density functional theory (DFT) with periodic boundary conditions, generalized gradient approximation (GGA), plane wave basis sets and projector augmented wave (PAW) potentials as implemented in the Vienna ab initio simulation package (VASP). The data points on the potential energy surface have been fitted into an analytical model and the eigenvalues of the resulting Hamiltonian have been computed variationally.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available