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

Creators

Alexander I. Boldyrev, Utah State UniversityFollow
Nikolay Tkachenko, Utah State UniversityFollow

Description

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.

Author ORCID Identifier

Alexander I. Boldyrev https://orcid.org/0000-0002-8277-3669

Nikolay Tkachenko https://orcid.org/0000-0002-7296-4293

OCLC

1259528339

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .py, .in, .out, .data, log

Viewing Instructions

Files will need to be unzipped.

Publication Date

6-17-2021

Funder

NSF, Division of Chemistry (CHE)

Publisher

Utah State University

Award Number

NSF, Division of Chemistry (CHE) 1664379

Award Title

Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems

Methodology

See the README.txt file.

Referenced by

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

Language

eng

Code Lists

N/A

Comments

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

Disciplines

Chemistry

License

This work is licensed under a Creative Commons Attribution 4.0 License.

Identifier

https://doi.org/10.26078/s476-dt02

Recommended Citation

Boldyrev, A. I. (2021). Data from: Chemical bonding analysis of excited states using the adaptive natural density partitioning method. Utah State University. https://doi.org/10.26078/S476-DT02

Checksum

3bcaad2687c0683db26d77d0140b1f1c