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Title: Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

We present an accurate simulation of the UV spectrum and a diabatization of three singlet potential surfaces along four coordinates.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ;  [3]
  1. School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China, Department of Chemistry
  2. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, USA
  3. School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China
Publication Date:
Grant/Contract Number:
SC0008666
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 44; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1480554

Zhang, Linyao, Truhlar, Donald G., and Sun, Shaozeng. Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol. United Kingdom: N. p., Web. doi:10.1039/C8CP05215H.
Zhang, Linyao, Truhlar, Donald G., & Sun, Shaozeng. Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol. United Kingdom. doi:10.1039/C8CP05215H.
Zhang, Linyao, Truhlar, Donald G., and Sun, Shaozeng. 2018. "Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol". United Kingdom. doi:10.1039/C8CP05215H.
@article{osti_1480554,
title = {Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol},
author = {Zhang, Linyao and Truhlar, Donald G. and Sun, Shaozeng},
abstractNote = {We present an accurate simulation of the UV spectrum and a diabatization of three singlet potential surfaces along four coordinates.},
doi = {10.1039/C8CP05215H},
journal = {Physical Chemistry Chemical Physics},
number = 44,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {11}
}

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