Continuity in symmetry and in distinguishability of states: the symmetry numbers of nonrigid molecules.

J Chem Phys

Institute of Chemistry, The Lise Meitner Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.

Published: February 2005

We establish a connection between the concept of distinguishability of quantum states and the concept of continuity in geometric symmetry. For this purpose, we employ the continuous symmetry measure and the nuclear wave functions of a molecule, and evaluate the physical effects of deviation from geometric symmetry. We apply this tool in presenting a unified approach to assigning symmetry numbers to rigid and nonrigid molecules, and readdress, as a specific example, the evaluation of the temperature dependence of the entropy of cyclobutane and cyclohexane. We believe we show that the concept of continuity in geometric symmetry provides a more natural and practical approach to the inherent link between symmetry and entropy, compared with the classical approach.

Download full-text PDF

Source
http://dx.doi.org/10.1063/1.1845394DOI Listing

Publication Analysis

Top Keywords

geometric symmetry
12
symmetry numbers
8
nonrigid molecules
8
concept continuity
8
continuity geometric
8
symmetry
7
continuity symmetry
4
symmetry distinguishability
4
distinguishability states
4
states symmetry
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!