Calculating anharmonic vibrational frequencies of molecules adsorbed on surfaces directly from ab initio energies with a molecule-independent method: H2O on Pt(111)

Article ID	Journal	Published Year	Pages	File Type
5422898	Surface Science	2011	7 Pages	PDF

Abstract

âº Vibrational spectrum of an adsorbed molecule is computed. âº Anharmonic frequencies are obtained without a potential surface. âº Vibrational Schrödinger equation is solved in a small, adaptable basis. âº A general algorithm is proposed that can be used in surface science labs.

Keywords

Chemisorption Vibrations of adsorbed molecules Density functional calculations

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Calculating anharmonic vibrational frequencies of molecules adsorbed on surfaces directly from ab initio energies with a molecule-independent method: H2O on Pt(111)

Authors

Sergei Manzhos, Tucker Jr., Koichi Yamashita,