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Title: Chemical bonding analysis of excited states using the adaptive natural density partitioning method
A novel approach to chemical bond analysis for excited states has been developed. Using an extended adaptive natural density partitioning method (AdNDP) as implemented in AdNDP 2.0 code, we obtained chemically intuitive bonding patterns for the excited states of H 2 O, B 5 + , and C 2 H 4 + molecules. The deformation pathway in the excited states could be easily predicted based on the analysis of the chemical bond pattern. We expect that this new method of chemical bonding analysis would be very helpful for photochemistry, photoelectron spectroscopy, electron spectroscopy and other chemical applications that involved excited states.  more » « less
Award ID(s):
1664379
PAR ID:
10097475
Author(s) / Creator(s):
;
Date Published:
Journal Name:
Physical Chemistry Chemical Physics
Volume:
21
Issue:
18
ISSN:
1463-9076
Page Range / eLocation ID:
9590 to 9596
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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