Abstract
An interpretive tool is presented to analyze energy and electronic structure changes during transformations and reactions when the focus is on the study of bond formation in the spaces between atoms. This method involves the construction of the total energy density away from the nuclei from the output of Kohn-Sham computations.
Original language | English (US) |
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Pages (from-to) | 2990-2994 |
Number of pages | 5 |
Journal | Journal of Chemical Physics |
Volume | 113 |
Issue number | 8 |
DOIs | |
State | Published - Aug 22 2000 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry