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Collins conjecture and information entropy in dissociating diatomic molecules

Wang, Yu, Wang, Feng, Sheng, Xiaowei, Yu, Yafei, Knowles, P. J. and Wang, Jian 2021. Collins conjecture and information entropy in dissociating diatomic molecules. Physical Review A 103 (4) , 042816. 10.1103/PhysRevA.103.042816

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Abstract

Collins conjecture is examined in the dissociating molecules of H 2 and N 2 , 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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: American Physical Society
ISSN: 2469-9926
Funders: National Natural Science Foundation of China
Date of First Compliant Deposit: 11 May 2021
Date of Acceptance: 31 March 2021
Last Modified: 12 May 2021 10:33
URI: http://orca.cardiff.ac.uk/id/eprint/141204

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