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

Research output: Contribution to Journal › Article › Academic › peer-review

239 Downloads (Pure)

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

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1063/1.476815

124936Final published version, 276 KB

Persistent URL (handle)

Persistent link

Cite this

@article{8183d300ce324561850f141b4295a6b5,

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",

language = "English",

volume = "109",

pages = "2450--2459",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

}

TY - JOUR

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

UR - https://www.scopus.com/pages/publications/0001579855

UR - https://www.scopus.com/inward/citedby.url?scp=0001579855&partnerID=8YFLogxK

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

UN SDGs

Access to Document

Persistent URL (handle)

Other files and links

Fingerprint

Cite this