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Zeitschrift für Naturforschung A

A Journal of Physical Sciences

Editor-in-Chief: Holthaus, Martin

Editorial Board: Fetecau, Corina / Kiefer, Claus


IMPACT FACTOR 2016: 1.432

CiteScore 2017: 1.30

SCImago Journal Rank (SJR) 2017: 0.403
Source Normalized Impact per Paper (SNIP) 2017: 0.632

Online
ISSN
1865-7109
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Volume 18, Issue 2

Issues

The Calculation of Zero-Point Energies of Molecules by Perturbation Methods

Max Wolfsberg
Published Online: 2014-06-02 | DOI: https://doi.org/10.1515/zna-1963-0219

Two methods are proposed for calculating zero-point energies of molecules. The first makes use of the fact that one can easily write down the quantum mechanical HAMILTONian for a vibrating system. The zero-point energy can then be obtained by a perturbation scheme without solving the secular equation. The second method requires a knowledge of the normal modes and frequencies of a reference molecule, but then enables one to calculate isotope effects by a perturbation scheme. The methods are applied to some examples and the convergence of the perturbation series is investigated. The approximate validity of the law of the mean for the isotope effect on zero-point energies is explored within the framework of the methods.

About the article

Received: 1962-11-26

Published Online: 2014-06-02

Published in Print: 1963-02-01


Citation Information: Zeitschrift für Naturforschung A, Volume 18, Issue 2, Pages 216–224, ISSN (Online) 1865-7109, ISSN (Print) 0932-0784, DOI: https://doi.org/10.1515/zna-1963-0219.

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© 1946 – 2014: Verlag der Zeitschrift für Naturforschung. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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[1]
Gulzar Singh and Max Wolfsberg
The Journal of Chemical Physics, 1975, Volume 62, Number 10, Page 4165
[2]
Takao Oi and Takanobu Ishida
Bulletin of the Chemical Society of Japan, 1986, Volume 59, Number 2, Page 373

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