Issue 19, 2004
From the journal:

Physical Chemistry Chemical Physics

Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations

Markus Reiher†*a  and  Johannes Neugebauer*b  

* Corresponding authors

a Lehrstuhl für Theoretische Chemie, Universität Bonn, Wegelerstraße 12, D-53115 Bonn, Germany
E-mail: Reiher@thch.uni-bonn.de

b Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, Amsterdam, The Netherlands
E-mail: jneugeb@chem.vu.nl

Abstract

A detailed analysis of the recently introduced mode-tracking principle (J. Chem. Phys., 2003, 118, 1634) for the calculation of normal coordinates for pre-selected molecular vibrations is carried out. While previous studies have demonstrated the value of the method for tackling specific vibrational problems, a general feasibility study of the capabilities of the algorithm was missing and is presented here. The cyclohexanone molecule serves as a test system for the investigation of technical issues like numerical accuracy and convergence behaviour as well as for the study of spectroscopic issues like intermolecular vibrations and close-lying vibrational states which are subject to large couplings.

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Article information

DOI
https://doi.org/10.1039/B406134A
Article type
Paper
Submitted
26 Apr 2004
Accepted
11 Jun 2004
First published
25 Jun 2004

Phys. Chem. Chem. Phys., 2004,6, 4621-4629

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Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations

M. Reiher and J. Neugebauer, Phys. Chem. Chem. Phys., 2004, 6, 4621 DOI: 10.1039/B406134A

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