Dataset Title: Data from: Chemical bonding analysis of excited states using the adaptive natural density partitioning method

Name and contact information of PI:
a. Name: Alexander I. Boldyrev
b. Institution: Utah State University
c. Address: Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA
d. Email: a.i.boldyrev@usu.edu
e. ORCiD ID: 0000-0002-8277-3669

Name and contact information of Co-PI:
a. Name: Nikolay Tkachenko
b. Institution: Utah State University
c. Address: Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA
d. Email: nikolay.tkachenko95@gmail.com
e. ORCiD ID: 0000-0002-7296-4293

Funding source: NSF, Division of Chemistry (CHE) 1664379

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.

Brief description of collection and processing of data: This data has been extensively used and discussed in the publucation listed below.

Description of files: Total of 82 files are included, zipped into their original directories.

Definition of acronyms, codes, and abbreviations: N/A

Description or definition any other unique information that would help others use your data: N/A

Descriptions of parameters/variables: N/A

Special software required to use data: N/A

Publications that cite or use this data: Tkachenko, N. V., & Boldyrev, A. I. (2019). Chemical bonding analysis of excited states using the adaptive natural density partitioning method. Physical Chemistry Chemical Physics, 21(18), 9590–9596. https://doi.org/10.1039/C9CP00379G

This is original data, and not derived from another source.