期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 16, 期 8, 页码 5047-5056出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c00443
关键词
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资金
- University of Parma through FIL Ateneo 2019
A quantum chemical model for the study of the electronic structure of compressed atoms lends itself to a perturbation-theoretic analysis. It is shown, both analytically and numerically, that the increase of the electronic energy with increasing compression depends on the electronic configuration, as a result of the variable spatial extent of the atomic orbitals involved. The different destabilization of the electronic states may lead to an isobaric change of the ground-state electronic configuration, and the same first-order model paves the way to a simple thermodynamical interpretation of this process.
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