Potential Energy Surfaces: Proceedings of the Mariapfarr Workshop in Theoretical Chemistry

ISBN-13: 9783540651062 / Angielski / Miękka / 1998 / 233 str.

A. F. Sax

Opis

The book contains the lectures given at the theoretical chemistry workshop in 1996 in Mariapfarr, Austria. At the first meeting Brian Sutcliffe discussed the connection of the concept of potential energy surfaces and the Born-Oppenheimer approximation, Alexander Sax gave an overview of the basic concepts and the mathematical apparatus of hypersurfaces, Ralph Jaquet discussed the fitting of calculated energy values in order to obtain analytical representations of potential energy surfaces, Philippe Hunenberger presented empirical force fields, and Markus Klein showed how the Born-Oppenheimer expansion is seen from the mathematical point of view."

Spis treści

A.F. Sax: Hypersurfaces and Coordinate Systems.- B.T. Sutcliffe: The Idea of a Potential Energy Surface.- R. Jaquet: Interpolation and Fitting.- P.H. Hüneberger and W.F. van Gunsteren: Empirical Force Fields.- M. Klein: The Born-Oppenheimer Expansion.

Blurb

Potential Energy Surfaces is a collection of lectures given at the 1996 Mariapfarr Workshop in Theoretical Chemistry, organized by Alexander F. Sax. The Mariapfarr Workshops' aim is to discuss in-depth topics in Theoretical Chemistry. The target group of these workshops is graduate students and postdocs.