Title

Chemical Bonding Analysis of Excited States Using the Adaptive Natural Density Partitioning Method

Document Type

Article

Journal/Book Title

Physical Chemistry Chemical Physics

Publication Date

4-17-2019

Publisher

Royal Society of Chemistry

Award Number

NSF, Division of Chemistry 1664379

Funder

NSF, Division of Chemistry

Issue

18

First Page

9590

Last Page

9596

Abstract

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 H2O, B5+, and C2H4+ 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.

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