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Issue 19, 2004
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Convergence characteristics and efficiency of mode-tracking calculations on pre-selected molecular vibrations

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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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Publication details

The article was received on 26 Apr 2004, accepted on 11 Jun 2004 and first published on 25 Jun 2004


Article type: Paper
DOI: 10.1039/B406134A
Citation: 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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