Files in this item

FilesDescriptionFormat

application/pdf

application/pdf1748.pdf (15kB)
AbstractPDF

Description

Title:Saddle point localization of molecular wavefunctions
Author(s):Mellau, Georg Ch.
Contributor(s):Field, Robert W.; Zobov, Nikolay Fedorovich; Polyansky, Oleg; Kyuberis, Aleksandra
Subject(s):Spectroscopy of Large Amplitude Motions
Abstract:The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the saddle point region that connects the two minima is encoded in the energy levels and wave functions of the potential energy surface.
Issue Date:2016-06-20
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper/Presentation
Type:Text
Language:En
URI:http://hdl.handle.net/2142/91214
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2016-08-22


This item appears in the following Collection(s)

Item Statistics