Collins conjecture and information entropy in dissociating diatomic molecules

Yu Wang, Feng Wang, Xiaowei Sheng, Yafei Yu, P. J. Knowles, Jian Wang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

Collins conjecture is examined in the dissociating molecules of H2 and N2, the proportionality between the correlation energy and the entropy exists in the region close to the equilibrium bond length. Similar proportionality also exists between the kinetic energy and the entropy. On the other hand, the proportionality between the potential energy difference and the entropy expands over to a larger nuclear distance. The result suggests a method to estimate the energy from the entropy. The entropy from the eigenvalue spectrum of the 2-matrix is also discussed.

Original languageEnglish
Article number042816
JournalPhysical Review A
Volume103
Issue number4
DOIs
Publication statusPublished - Apr 2021

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