The influence of molecular rotation on the direct subsurface absorption of H2 on Pd(111)

R.A. Olsen; G.J. Kroes; E.J. Baerends

doi:10.1063/1.476815

The influence of molecular rotation on the direct subsurface absorption of H2 on Pd(111)

R.A. Olsen, G.J. Kroes, E.J. Baerends

Theoretical Chemistry

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Abstract

Within the generalized gradient approximation (GGA) of density functional theory (DFT) we have calculated a three-dimensional (3D) potential energy surface (PES) including an angular degree of freedom for a H

Original language	English
Pages (from-to)	2450-2459
Journal	Journal of Chemical Physics
Volume	109
DOIs	https://doi.org/10.1063/1.476815
Publication status	Published - 1998

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title = "The influence of molecular rotation on the direct subsurface absorption of H2 on Pd(111)",

abstract = "Within the generalized gradient approximation (GGA) of density functional theory (DFT) we have calculated a three-dimensional (3D) potential energy surface (PES) including an angular degree of freedom for a H",

author = "R.A. Olsen and G.J. Kroes and E.J. Baerends",

year = "1998",

doi = "10.1063/1.476815",

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pages = "2450--2459",

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T1 - The influence of molecular rotation on the direct subsurface absorption of H2 on Pd(111)

AU - Olsen, R.A.

AU - Kroes, G.J.

AU - Baerends, E.J.

PY - 1998

Y1 - 1998

N2 - Within the generalized gradient approximation (GGA) of density functional theory (DFT) we have calculated a three-dimensional (3D) potential energy surface (PES) including an angular degree of freedom for a H

AB - Within the generalized gradient approximation (GGA) of density functional theory (DFT) we have calculated a three-dimensional (3D) potential energy surface (PES) including an angular degree of freedom for a H

U2 - 10.1063/1.476815

DO - 10.1063/1.476815

M3 - Article

SN - 0021-9606

VL - 109

SP - 2450

EP - 2459

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

ER -

The influence of molecular rotation on the direct subsurface absorption of H2 on Pd(111)

Abstract

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