Rotational quantum dynamics in a non-activated adsorption system

Literature Information

Publication Date 2002-07-25
DOI 10.1039/B203310K
Impact Factor 3.676
Authors

Arezoo Dianat, Axel Groß


View Original

Abstract

The effect of the rotational dynamics on the dissociation of hydrogen on Pd(100) has been studied by three- and five-dimensional quantum dynamical coupled-channel calculations. We have used a model potential energy surface with features derived from ab initio calculations. In particular, we have focused on the effect of the change of the hydrogen bond length upon adsorption and desorption which leads to a non-monotonic behaviour both in the sticking probability as well as in the rotational alignment in desorption as a function of the rotational quantum number, thus explaining recent experimental results. In addition, we have analysed the effect of the surface corrugation and the influence of the isotope on the rotational alignment in desorption.

Related Literature

Use and recovery of a homogeneous catalyst with carbon dioxide as a solubility switch

Christopher D. Ablan, Jason P. Hallett, Kevin N. West, Rebecca S. Jones, Charles A. Eckert, Charles L. Liotta, Philip G. Jessop

2003-11-03 Communication

DOI: 10.1039/B311146F

Disc-shaped triphenylenes in a smectic organisation

Paul H. J. Kouwer, Jahan Pourzand, Georg H. Mehl

2003-11-21 Communication

DOI: 10.1039/B311919J

Self-indicating amine scavenger resins

Jin Ku Cho, Peter D. White, Wolfgang Klute, Tony W. Dean, Mark Bradley

2004-01-27 Communication

DOI: 10.1039/B315426B

A template-free aqueous route to ZnO nanorod arrays with high optical property

Qun Tang, Wenjia Zhou, Jianmin Shen, Wu Zhang, Lingfen Kong

2004-02-16 Communication

DOI: 10.1039/B313387G

Helical supramolecular host with aquapores anchoring alternate molecules of helical water chains‡

Arindam Mukherjee, Manas K. Saha, Munirathinam Nethaji, Akhil R. Chakravarty

2004-02-12 Communication

DOI: 10.1039/B316275C

Ns strategies: a highly versatile synthetic method for amines

Toshiyuki Kan, Tohru Fukuyama

2003-11-25 Feature Article

DOI: 10.1039/B311203A

Metal organic chemical vapour deposition (MOCVD) of bone mineral like carbonated hydroxyapatite coatings

J. A. Darr, Z. X. Guo, V. Raman, M. Bououdina, I. U. Rehman

2004-02-13 Communication

DOI: 10.1039/B312855P

Synthesis of poly(para-phenylenevinylene) rotaxanes by aqueous Suzuki coupling

Jun Terao, Andrew Tang, Jasper J. Michels, Alexander Krivokapic, Harry L. Anderson

2003-11-27 Communication

DOI: 10.1039/B311762F

Living cationic ring-opening polymerization by water-stable initiator: synthesis of a well-defined optically active polythiourethane

Atsushi Nagai, Bungo Ochiai, Takeshi Endo

2003-11-07 Communication

DOI: 10.1039/B310735C

You might also like

Compound Q&A

How should waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) be handled?

Waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) ...

88634-80-42-Ethyl-4-Methyl-1H-...
Compound Q&A

What industries use Triethoxy(octyl)silane (CAS: 1385031-14-0)?

Triethoxy(octyl)silane (CAS: 1385031-14-0) is widely used in the pharmaceuticals...

1385031-14-0Triethoxy(octyl)sila...
Compound Q&A

Are there alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) in synthesis?

Several alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) exist in t...

864724-64-13-iodo-7-nitro-1H-in...
Compound Q&A

Are there alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317-71-9) in synthesis?

Yes, there are alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317...

266317-71-9Benzene, bis[(trimet...
Compound Q&A

Is Isothiazole-3-carbonitrile (CAS: 1452-17-1) safe?

Isothiazole-3-carbonitrile (CAS: 1452-17-1) is generally considered safe when us...

1452-17-1Isothiazole-3-carbon...
Compound Q&A

Is (3-Chlorophenyl)methanol (CAS: 873-63-2) safe?

(3-Chlorophenyl)methanol (CAS: 873-63-2) is considered low to moderately toxic. ...

873-63-2(3-Chlorophenyl)meth...
Compound Q&A

How is (2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid (CAS: 959583-98-3) typically synthesized?

(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)pr...

959583-98-3(2S,3S)-2-Hydroxy-3-...
Compound Q&A

What precautions should be taken when handling Methyl 2-(bromomethyl)-5-methoxybenzoate (CAS: 788081-99-2)?

Proper handling of methyl 2-(bromomethyl)-5-methoxybenzoate requires the use of ...

788081-99-2Methyl 2-(bromomethy...
Compound Q&A

What is 6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3)?

6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3) is an aro...

904805-36-36,8-Dibromoimidazo[1...
Compound Q&A

Is 3-Amino-5-bromo-2-pyridinecarbonitrile (CAS: 573675-27-1) safe?

3-Amino-5-bromo-2-pyridinecarbonitrile is considered safe when handled under pro...

573675-27-13-Amino-5-bromo-2-py...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.