Potential energy surfaces : proceedings of the Mariapfarr workshop in theoretical chemistry
著者
書誌事項
Potential energy surfaces : proceedings of the Mariapfarr workshop in theoretical chemistry
（Lecture notes in chemistry, 71）
Springer, c1999
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Pontential energy surfaces : proceedings of the Mariapfarr workshop in theoretical chemistry
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注記
Includes bibliographical references
内容説明・目次
内容説明
Mariapfarr, a small place in Lungau in Salzburger Land, is known among (mainly German speaking) quantum chemists for a tradition of winter workshops orga- nized by the theory section of the Austrian Society of Chemists (GOCh) going back to 1972. The second generation of Mariapfarr workshops started in 1996 with the on on potential energy surfaces (PES), organized by Alexander F. Sax, the proceedings of which are presented here. Various aspects of PES are reviewd. The practically important topic of the analytic representation of potential surfaces is treated by Ralph Jaquet. Brian Sutcliffe discusses fundamental problems related to the separation of electronic and nuclear coordinates and the definition of molecule-fixed frames. Empirical force fields which are the basis of Molecular Modelling methods are P. Hiinenberger and W. F. van Gunsteren. presented by The Born-Oppenheimer expansion seen from a mathematical point of view is the context of the contribution by Markus Klein. The basis concepts and the mathematical apparatus of potential energy sur- faces are given by A. F. Sax.
目次
A.F. Sax: Hypersurfaces and Coordinate Systems.- B.T. Sutcliffe: The Idea of a Potential Energy Surface.- R. Jaquet: Interpolation and Fitting.- P.H. Huneberger and W.F. van Gunsteren: Empirical Force Fields.- M. Klein: The Born-Oppenheimer Expansion.
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