Theory_of_Chemical_Reaction_Dynamics.pdf

Theory of Chemical Reaction Dynamics

NATO Science Series

A Series presenting the results of scientific meetings supported under the NATO Science

Programme.

The Series is published by IOS Press, Amsterdam, and Kluwer Academic Publishers in conjunction

with the NATO Scientific Affairs Division

Sub-Series

I. Life and Behavioural Sciences

IOS Press

II. Mathematics, Physics and Chemistry

Kluwer Academic Publishers

III. Computer and Systems Science

IOS Press

IV. Earth and Environmental Sciences

Kluwer Academic Publishers

V. Science and Technology Policy

IOS Press

The NATO Science Series continues the series of books published formerly as the NATO ASI Series.

The NATO Science Programme offers support for collaboration in civil science between scientists of

countries of the Euro-Atlantic Partnership Council. The types of scientific meeting generally supported

are “Advanced Study Institutes” and “Advanced Research Workshops”, although other types of

meeting are supported from time to time. The NATO Science Series collects together the results of

these meetings. The meetings are co-organized bij scientists from NATO countries and scientists from

NATO’s Partner countries – countries of the CIS and Central and Eastern Europe.

Advanced Study Institutes are high-level tutorial courses offering in-depth study of latest advances

in a field.

Advanced Research Workshops are expert meetings aimed at critical assessment of a field, and

identification of directions for future action.

As a consequence of the restructuring of the NATO Science Programme in 1999, the NATO Science

Series has been re-organised and there are currently Five Sub-series as noted above. Please consult

the following web sites for information on previous volumes published in the Series, as well as details of

earlier Sub-series.

http://www.nato.int/science

http://www.wkap.n l

http://www.iospress.nl

http://www.wtv-books.de/nato-pco.htm

Series II: Mathematics, Physics and Chemistry – Vol. 145

Theory of Chemical Reaction

Dynamics

edited by

Antonio Lagana

Department of Chemistry,

University of Perugia, Perugia, Italy

and

György Lendvay

Institute of Chemistry,

Chemical Research Center, Budapest, Hungary

KLUWER ACADEMIC PUBLISHERS

NEW YORK, BOSTON, DORDRECHT, LONDON, MOSCOW

eBook ISBN:

1-4020-2165-8

Print ISBN:

1-4020-2055-4

Dordrecht

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Created in the United States of America

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PREFACE

Theoretical treatment of the dynamics of chemical reactions has undergone a spec-

tacular development during the last few years, prompted by the progress in experiments.

Beam production, spectroscopic detection using high resolution, polarized lasers allowing

energy and angular momentum selection, etc. have advanced so much that the experi-

ments now offer detailed scattering information for theory to explain and rationalize. At

the same time advances in computing and networking technologies for heteregeneous and

grid environments are giving new possibilities for theoretical studies of chemical reactiv-

ity. As a consequence, by now calculation of atom+diatom reactions has become routine,

accurate methods have been developed to describe reactions in tetraatomic systems, non-

adiabatic reactions are being studied in simultaneous experimental and theoretical efforts,

and statistical theories of unimolecular reaction dynamics are applied to systems that were

a mystery a few years ago.

The increased interest in the ﬁeld is testiﬁed by an intense activity of conferences,

schools and collaborative networks. The NATO scientiﬁc division has traditionally con-

tributed to this ﬁeld through supporting workshops and schools. Along this line we or-

ganized the NATO Advanced Research Workshop on the Theory of the Dynamics of

Chemical Reactions in Balatonfoldvar, Hungary in June, 2003. The workshop has given a

snapshot of the current status of research in reaction dynamics. At the meeting 36 papers

were presented followed by enlightening discussions. Accurate time-dependent and time-

independent methods of quantum scattering, treatment of non-adiabatic processes, studies

of associative and inelastic collisions, calculation of potential surfaces received increased

attention.

This book summarizes the proceedings of the Workshop, and is dedicated to Professor

E.E. Nikitin on the occasion of his 70th birthday. Authors of 21 papers of the meeting

agreed to make a written contribution aimed at giving a review of their recent work instead

of just summarizing the brand new results, with the hope of providing researchers in the

ﬁeld with a useful reference.

We thank all the authors for their helpful collaboration. The grant from the NATO

Science Program, without which the meeting could not have been organized, is gratefully

acknowledged, as well as support from the Hungarian Ministry of Education. We thank

Dr. Akos Bencsura, Erika Bene and Tamas Vertesi for their participation in organizing the

meeting. The efﬁcient help of Dr. Andrea Hamza in editing the book is highly appreciated.

Antonio Lagana

Gy orgy Lendvay

Department of Chemistry,

Institute of Chemistry,

University of Perugia, Italy

Hungarian Academy of Sciences

Budapest, Hungary

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