University of Illinois Urbana-Champaign

Saddle point localization of molecular wavefunctions

Mellau, Georg Ch.

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https://hdl.handle.net/2142/91214

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
Issue Date
2016-06-20
Keyword(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.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Language
En
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http://hdl.handle.net/2142/91214
Copyright and License Information
Copyright 2016 by the authors

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Abstracts & Presentations - 2016 International Symposium on Molecular Spectroscopy PRIMARY