Physical Chemistry Chemical Physics, volume 21, issue 18, pages 9590-9596
Chemical bonding analysis of excited states using the adaptive natural density partitioning method.
1
Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA
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Publication type: Journal Article
Publication date: 2019-04-17
Journal:
Physical Chemistry Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 3.3
ISSN: 14639076, 14639084
Physical and Theoretical Chemistry
General Physics and Astronomy
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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5
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20
25
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Tkachenko N. V., BOLDYREV A. A. Chemical bonding analysis of excited states using the adaptive natural density partitioning method. // Physical Chemistry Chemical Physics. 2019. Vol. 21. No. 18. pp. 9590-9596.
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Tkachenko N. V., BOLDYREV A. A. Chemical bonding analysis of excited states using the adaptive natural density partitioning method. // Physical Chemistry Chemical Physics. 2019. Vol. 21. No. 18. pp. 9590-9596.
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TY - JOUR
DO - 10.1039/C9CP00379G
UR - https://doi.org/10.1039%2FC9CP00379G
TI - Chemical bonding analysis of excited states using the adaptive natural density partitioning method.
T2 - Physical Chemistry Chemical Physics
AU - Tkachenko, Nikolay V.
AU - BOLDYREV, ALEXANDER A.
PY - 2019
DA - 2019/04/17 00:00:00
PB - Royal Society of Chemistry (RSC)
SP - 9590-9596
IS - 18
VL - 21
SN - 1463-9076
SN - 1463-9084
ER -
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@article{2019_Tkachenko,
author = {Nikolay V. Tkachenko and ALEXANDER A. BOLDYREV},
title = {Chemical bonding analysis of excited states using the adaptive natural density partitioning method.},
journal = {Physical Chemistry Chemical Physics},
year = {2019},
volume = {21},
publisher = {Royal Society of Chemistry (RSC)},
month = {apr},
url = {https://doi.org/10.1039%2FC9CP00379G},
number = {18},
pages = {9590--9596},
doi = {10.1039/C9CP00379G}
}
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MLA
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Tkachenko, Nikolay V., and ALEXANDER A. BOLDYREV. “Chemical bonding analysis of excited states using the adaptive natural density partitioning method..” Physical Chemistry Chemical Physics, vol. 21, no. 18, Apr. 2019, pp. 9590-9596. https://doi.org/10.1039%2FC9CP00379G.