| Title |
The reaction path in chemistry : current approaches and perspectives / edited by Dietmar Heidrich. |
|
| Imprint |
Dordrecht, Netherlands ; Boston : Kluwer Academic Publishers, c1995. |
|
| Description |
x, 297 p. : ill. ; 25 cm. |
| Series |
Understanding chemical reactivity ; v. 16
|
| Bibliography |
Includes bibliographical references and index. |
| Contents |
Introduction to the nomenclature and usage of the reaction path concept / Dietmar Heidrich -- From reaction path to reaction mechanism : fundamental groups and symmetry rules / Paul G. Mezey -- Loose definitions of reaction paths / Xavier Chapuisat -- Role and treatment of zero eigenvalues of rotation in the cartesian force constant matrix along reaction path / Akitomo Tachibana and Toshihiro Iwai -- Invariance of the reaction path description in any coordinate system / Wolfgang Quapp -- Second-order methods for the optimization of molecular potential energy surfaces / Trygve Helgaker, Kenneth Ruud and Peter R. Taylor -- Gradient extremals and their relation to the minimum energy path / Wolfgang Quapp, Olaf Imig and Dietmar Heidrich -- Density functional theory-- calculations of potential energy surfaces and reaction paths / Gotthard Seifert and Kerstin Krüger -- Using the reaction path concept to obtain rate constants from ab initio calculations / Alan D. Isaacson -- Direct dynamics method for the calculation of reaction rates / Donald G. Truhlar -- Ab initio studies of reaction paths in excited-state hydrogen transfer processes / Andrzej L. Sobolewski and Wolfgang Domcke -- Viewing the reaction path with the help of time-resolved femtosecond spectroscopy / Christoph Meier and Volker Engel. |
| Subject(s) |
Reactivity (Chemistry)
|
| Alternate Author |
Heidrich, D. (Dietmar), 1938-
|
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