Vibrational predissociation of ArHF: a test of global semiempirical potential energy surfaces

Literature Information

Publication Date 2002-08-23
DOI 10.1039/B204480N
Impact Factor 3.676
Authors

Roman V. Krems, Sture Nordholm


View Original

Abstract

Vibrational spectra and vibrational predissociation dynamics of the ArHF complex in the lowest van der Waals levels corresponding to the vibrational states of the HF fragment v = 0–7 are investigated using an accurate quantum mechanical method and recent three-dimensional potential energy surfaces (PES). The results demonstrate the accuracy of the semiempirical diatomics-in-molecule and empirically corrected ab initio PES's and allow for better understanding of the sensitivity of the vibrational predissociation lifetimes and product state distributions to the interaction potential. Main features of the fragmentation dynamics such as near-resonant vibration-to-rotation energy transfer, strong variation of the predissociation lifetimes with excitation of the van der Waals vibrational modes, and rapid increase of the decay rates with vibrational excitation of HF are analyzed.

Related Literature

Rational design of porous titanophosphates

Christian Serre, Francis Taulelle, Gérard Ferey

2003-08-28 Feature Article

DOI: 10.1039/B304703B

Two contrasting ethynyl hydroboration pathways in the formation of a novel tris-hydroboration product from reaction of dimesitylborane with 2,5-diethynylpyridine

Christopher D. Entwistle, Andrei S. Batsanov, Judith A. K. Howard, Mark A. Fox, Todd B. Marder

2004-02-13 Communication

DOI: 10.1039/B316250H

Mesoporous silica with Ia3d cubic structure and good thermal stability

Jiebin Pang, J. Eric Hampsey, Qingyuan Hu, Zhiwang Wu, Vijay T. John, Yunfeng Lu

2004-02-12 Communication

DOI: 10.1039/B316501A

Surface energy and surface area measurements by 19F MAS NMR of adsorbed trifluoroacetic acid

Vitaliy L. Budarin, James H. Clark, Stewart J. Tavener

2004-02-05 Communication

DOI: 10.1039/B315005D

Unexpected cleavage of tetrahydrofuran by catalytic reductive lithiation

Stéphane Streiff, Nigel Ribeiro, Laurent Désaubry

2004-01-13 Communication

DOI: 10.1039/B312972A

Free energy of adsorption of water and calcium on the {10 4} calcite surface

Sebastien Kerisit, Stephen C. Parker

2003-12-02 Communication

DOI: 10.1039/B311928A

A powerful route to C-functionalised tetraazamacrocycles

Frédéric Boschetti, Franck Denat, Enrique Espinosa, Jean-Marie Lagrange, Roger Guilard

2004-02-03 Communication

DOI: 10.1039/B315285E

Novel cofacial oxidative coupling reaction of phosphinine in the presence of Cu(i) and ClO4−

Takahiko Kojima, Yoshitaka Ishioka, Yoshihisa Matsuda

2004-01-16 Communication

DOI: 10.1039/B308892H

Relative importance of hydrogen bonding and coordinating groups in modulating the zinc–water acidity

Juan C. Mareque-Rivas, Ravi Prabaharan, Rafael Torres Martín de Rosales

2003-11-04 Communication

DOI: 10.1039/B310956A

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 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.