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ISBN: 9780792335894

ID: 9780792335894

The reaction pathway (RP) technique is a powerful tool in theoretical chemistry and chemical reaction theory. The present book discusses the background of the concept, both mathematical and physical, and outlines new developments. Different approaches to the RP are described, with particular emphasis on gradient extremals and the treatment of zero eigenvalues of rotation in the Cartesian Hessian matrix along the RP. There is an excellent review of geometric optimization methods, together The reaction pathway (RP) technique is a powerful tool in theoretical chemistry and chemical reaction theory. The present book discusses the background of the concept, both mathematical and physical, and outlines new developments. Different approaches to the RP are described, with particular emphasis on gradient extremals and the treatment of zero eigenvalues of rotation in the Cartesian Hessian matrix along the RP. There is an excellent review of geometric optimization methods, together with an outline of density functional theory. Some contributions reveal the progress made in interface dynamics calculations based on RP potentials and tunnelling with electronic structure theory ('direct dynamics'). Includes the very latest results in excited-state RP calculations (H transfer) and a theoretical view of the RPs of photodissociation processes using time-resolved femtosecond spectroscopy. The passage from the RP to the reaction mechanism is described by means of fundamental groups and symmetry rules. Audience: Researchers in theoretical chemistry, molecular modeling, physical chemistry, kinetics, and the biosciences. Textbooks New, Books~~Science~~Chemistry~~Physical & Theoretical, Reaction-Path-in-Chemistry~~D-Heidrich, , , , , , , , , , Springer Netherlands

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1995, ISBN: 0792335899, Lieferbar binnen 4-6 Wochen

ID: 9780792335894

Internationaler Buchtitel. In englischer Sprache. Verlag: Springer-Verlag GmbH, HC runder Rücken kaschiert, 312 Seiten, L=235mm, B=155mm, H=21mm, Gew.=631gr, [GR: 16560 - HC/Physikalische Chemie], Gebunden, Klappentext: The reaction pathway (RP) technique is a powerful tool in theoretical chemistry and chemical reaction theory. The present book discusses the background of the concept, both mathematical and physical, and outlines new developments. Different approaches to the RP are described, with particular emphasis on gradient extremals and the treatment of zero eigenvalues of rotation in the Cartesian Hessian matrix along the RP. There is an excellent review of geometric optimization methods, together with an outline of density functional theory. Some contributions reveal the progress made in interface dynamics calculations based on RP potentials and tunnelling with electronic structure theory (`direct dynamics'). Includes the very latest results in excited-state RP calculations (H transfer) and a theoretical view of the RPs of photodissociation processes using time-resolved femtosecond spectroscopy. The passage from the RP to the reaction mechanism is described by means of fundamental groups and symmetry rules. Audience: Researchers in theoretical chemistry, molecular modeling, physical chemistry, kinetics, and the biosciences.

eurobuch.neubuch |

1995, ISBN: 0792335899, Lieferbar binnen 4-6 Wochen

ID: 9780792335894

Internationaler Buchtitel. In englischer Sprache. Verlag: Springer-Verlag GmbH, HC runder Rücken kaschiert, 312 Seiten, L=235mm, B=155mm, H=21mm, Gew.=631gr, [GR: 16560 - HC/Physikalische Chemie], Gebunden, Klappentext: The reaction pathway (RP) technique is a powerful tool in theoretical chemistry and chemical reaction theory. The present book discusses the background of the concept, both mathematical and physical, and outlines new developments. Different approaches to the RP are described, with particular emphasis on gradient extremals and the treatment of zero eigenvalues of rotation in the Cartesian Hessian matrix along the RP. There is an excellent review of geometric optimization methods, together with an outline of density functional theory. Some contributions reveal the progress made in interface dynamics calculations based on RP potentials and tunnelling with electronic structure theory (`direct dynamics'). Includes the very latest results in excited-state RP calculations (H transfer) and a theoretical view of the RPs of photodissociation processes using time-resolved femtosecond spectroscopy. The passage from the RP to the reaction mechanism is described by means of fundamental groups and symmetry rules. Audience: Researchers in theoretical chemistry, molecular modeling, physical chemistry, kinetics, and the biosciences.

eurobuch.neubuch |

ISBN: 9780792335894

ID: e1368ebe81b8cc32b388a52e1ccfb6f8

1995, 312 Seiten, Maße: 15,5 x 23,5 cm, Gebunden, Englisch The reaction pathway (RP) technique is a powerful tool in theoretical chemistry and chemical reaction theory. The present book discusses the background of the concept, both mathematical and physical, and outlines new developments. Different approaches to the RP are described, with particular emphasis on gradient extremals and the treatment of zero eigenvalues of rotation in the Cartesian Hessian matrix along the RP. There is an excellent review of geometric optimization methods, together with an outline of density functional theory. Some contributions reveal the progress made in interface dynamics calculations based on RP potentials and tunnelling with electronic structure theory (`direct dynamics'). Includes the very latest results in excited-state RP calculations (H transfer) and a theoretical view of the RPs of photodissociation processes using time-resolved femtosecond spectroscopy. The passage from the RP to the reaction mechanism is described by means of fundamental groups and symmetry r Buch / Wissenschaft & Technik / Chemie, Springer

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** Details of the book - The Reaction Path in Chemistry: Current Approaches and Perspectives**

EAN (ISBN-13): 9780792335894

ISBN (ISBN-10): 0792335899

Hardcover

Publishing year: 1995

Publisher: Springer-Verlag GmbH

312 Pages

Weight: 0,631 kg

Language: eng/Englisch

Book in our database since 28.11.2007 18:37:07

Book found last time on 14.07.2017 21:54:21

ISBN/EAN: 0792335899

ISBN - alternate spelling:

0-7923-3589-9, 978-0-7923-3589-4

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