skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1480554
Grant/Contract Number:  
SC0015997
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 20 Journal Issue: 44; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Zhang, Linyao, Truhlar, Donald G., and Sun, Shaozeng. Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol. United Kingdom: N. p., 2018. 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. Wed . "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. PCCP (Print)},
number = 44,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C8CP05215H

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
journal, January 2004

  • Kowalski, Karol; Piecuch, Piotr
  • The Journal of Chemical Physics, Vol. 120, Issue 4
  • DOI: 10.1063/1.1632474

Many‐Electron Theory of Nonclosed‐Shell Atoms and Molecules. I. Orbital Wavefunction and Perturbation Theory
journal, March 1966

  • Silverstone, Harris J.; Sinanoğlu, Oktay
  • The Journal of Chemical Physics, Vol. 44, Issue 5
  • DOI: 10.1063/1.1726959

Study of proton-coupled electron transfer (PCET) with four explicit diabatic states at the ab initio level
journal, September 2017


Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol
journal, July 2013

  • Xu, Xuefei; Yang, Ke R.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 8
  • DOI: 10.1021/ct400447f

Theoretical study of curve crossing: ab initio calculations on the four lowest 1 Σ + states of LiF
journal, November 1974

  • Kahn, Luis R.; Hay, P. Jeffrey; Shavitt, Isaiah
  • The Journal of Chemical Physics, Vol. 61, Issue 9
  • DOI: 10.1063/1.1682533

Coupled cluster response functions
journal, September 1990

  • Koch, Henrik; Jo/rgensen, Poul
  • The Journal of Chemical Physics, Vol. 93, Issue 5
  • DOI: 10.1063/1.458814

Theoretical study of the extremely small torsional barriers of thiophenol in the ground and the first excited electronic states
journal, August 2013


Linking photochemistry in the gas and solution phase: S–H bond fission in p-methylthiophenol following UV photoexcitation
journal, January 2011

  • Oliver, Thomas A. A.; Zhang, Yuyuan; Ashfold, Michael N. R.
  • Faraday Discussions, Vol. 150
  • DOI: 10.1039/c0fd00031k

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
journal, March 2010


Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole
journal, August 2015

  • Li, Shaohong L.; Xu, Xuefei; Hoyer, Chad E.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 17
  • DOI: 10.1021/acs.jpclett.5b01609

A quadratically convergent MCSCF method for the simultaneous optimization of several states
journal, May 1981

  • Werner, Hans‐Joachim; Meyer, Wilfried
  • The Journal of Chemical Physics, Vol. 74, Issue 10
  • DOI: 10.1063/1.440892

Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions
journal, November 1993

  • Nakano, Haruyuki
  • The Journal of Chemical Physics, Vol. 99, Issue 10
  • DOI: 10.1063/1.465674

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
journal, May 2009

  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
  • DOI: 10.1021/jp810292n

Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia
journal, October 2001

  • Sobolewski, Andrzej L.; Domcke, Wolfgang
  • The Journal of Physical Chemistry A, Vol. 105, Issue 40
  • DOI: 10.1021/jp011260l

Theoretical analysis of photoinduced H-atom elimination in thiophenol
journal, May 2012

  • Venkatesan, T. S.; Ramesh, S. G.; Lan, Z.
  • The Journal of Chemical Physics, Vol. 136, Issue 17
  • DOI: 10.1063/1.4709608

Three-Dimensional Diabatic Potential Energy Surfaces for the Photodissociation of Thiophenol
journal, October 2017

  • Lin, Guang-Shuang-Mu; Xie, Changjian; Xie, Daiqian
  • The Journal of Physical Chemistry A, Vol. 121, Issue 44
  • DOI: 10.1021/acs.jpca.7b09070

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation
journal, March 2013

  • Avila Ferrer, Francisco J.; Cerezo, Javier; Stendardo, Emiliano
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 4
  • DOI: 10.1021/ct301107m

Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
journal, May 1989


Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Controlling Electronic Product Branching at Conical Intersections in the UV Photolysis of para -Substituted Thiophenols
journal, November 2012

  • Oliver, Thomas A. A.; King, Graeme A.; Tew, David P.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 51
  • DOI: 10.1021/jp308804d

Experimental and theoretical study of the photodissociation reaction of thiophenol at 243nm: Intramolecular orbital alignment of the phenylthiyl radical
journal, January 2007

  • Lim, Ivan S.; Lim, Jeong Sik; Lee, Yoon Sup
  • The Journal of Chemical Physics, Vol. 126, Issue 3
  • DOI: 10.1063/1.2424939

Nonadiabatic Effect in Photodissociation Dynamics of Thiophenol via the 1 ππ* State
journal, June 2018

  • Lin, Guang-Shuang-Mu; Xie, Changjian; Xie, Daiqian
  • The Journal of Physical Chemistry A, Vol. 122, Issue 24
  • DOI: 10.1021/acs.jpca.8b03460

New exchange-correlation density functionals: The role of the kinetic-energy density
journal, June 2002

  • Boese, A. Daniel; Handy, Nicholas C.
  • The Journal of Chemical Physics, Vol. 116, Issue 22
  • DOI: 10.1063/1.1476309

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464303

Non-Adiabatic Meson Theory of Nuclear Forces
journal, May 1950


Resonant Charge Exchange in Atomic Collisions
journal, July 1963


A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
journal, August 1997

  • Cancès, E.; Mennucci, B.; Tomasi, J.
  • The Journal of Chemical Physics, Vol. 107, Issue 8
  • DOI: 10.1063/1.474659

Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1πσ* states: A new paradigm for nonradiative decay in aromatic biomolecules
journal, February 2002

  • Sobolewski, A. L.; Domcke, W.; Dedonder-Lardeux, C.
  • Physical Chemistry Chemical Physics, Vol. 4, Issue 7
  • DOI: 10.1039/b110941n

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

The near ultraviolet photodissociation dynamics of 2- and 3-substituted thiophenols: Geometric vs. electronic structure effects
journal, July 2017

  • Marchetti, Barbara; Karsili, Tolga N. V.; Cipriani, Maicol
  • The Journal of Chemical Physics, Vol. 147, Issue 1
  • DOI: 10.1063/1.4980035

Near-Ultraviolet Photodissociation of Thiophenol
journal, October 2008

  • Devine, Adam L.; Nix, Michael G. D.; Dixon, Richard N.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 39
  • DOI: 10.1021/jp802019v

Molecular study of the H + -Kr collisional system
journal, July 1976


The Construction and Interpretation of Mcscf Wavefunctions
journal, October 1998


Ab initio investigations on the photophysics of indole
journal, December 1999


Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes
journal, September 2002

  • Nakamura, Hisao; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 117, Issue 12
  • DOI: 10.1063/1.1500734

Interaction potentials and dynamics for Li + F collisions
journal, January 1974

  • Redmon, Michael J.; Micha, David A.
  • International Journal of Quantum Chemistry, Vol. 8, Issue S8
  • DOI: 10.1002/qua.560080829

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
journal, June 2011

  • Granovsky, Alexander A.
  • The Journal of Chemical Physics, Vol. 134, Issue 21
  • DOI: 10.1063/1.3596699

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

MCSCF reference quasidegenerate perturbation theory with Epstein—Nesbet partitioning
journal, May 1993


Exploring nuclear motion through conical intersections in the UV photodissociation of phenols and thiophenol
journal, July 2008

  • Ashfold, M. N. R.; Devine, A. L.; Dixon, R. N.
  • Proceedings of the National Academy of Sciences, Vol. 105, Issue 35
  • DOI: 10.1073/pnas.0800463105

Construction scheme for regularized diabatic states
journal, August 2001

  • Köppel, H.; Gronki, J.; Mahapatra, S.
  • The Journal of Chemical Physics, Vol. 115, Issue 6
  • DOI: 10.1063/1.1383986

Multiwfn: A multifunctional wavefunction analyzer
journal, December 2011

  • Lu, Tian; Chen, Feiwu
  • Journal of Computational Chemistry, Vol. 33, Issue 5
  • DOI: 10.1002/jcc.22885

The Crossing of Potential Surfaces.
journal, January 1937


Intramolecular Orbital Alignment Observed in the Photodissociation of [D1]Thiophenol
journal, September 2006

  • Lim, Jeong Sik; Lim, Ivan S.; Lee, Kyoung-Seok
  • Angewandte Chemie International Edition, Vol. 45, Issue 38
  • DOI: 10.1002/anie.200601985

Control of Intramolecular Orbital Alignment in the Photodissociation of Thiophenol: Conformational Manipulation by Chemical Substitution
journal, February 2008

  • Lim, Jeong Sik; Lee, Yoon Sup; Kim, Sang Kyu
  • Angewandte Chemie International Edition, Vol. 47, Issue 10
  • DOI: 10.1002/anie.200705358

A 'quasi-diabatic' representation for inelastic collisions Application to the scattering of He + by Ne
journal, August 1971

  • Sidis, V.; Lefebvre-Brion, H.
  • Journal of Physics B: Atomic and Molecular Physics, Vol. 4, Issue 8
  • DOI: 10.1088/0022-3700/4/8/008

Determination of diabatic states through enforcement of configurational uniformity
journal, October 1997

  • Atchity, Gregory J.; Ruedenberg, Klaus
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
  • DOI: 10.1007/s002140050236

Zur Quantentheorie der Molekeln
journal, January 1927


Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
journal, March 2006

  • Caricato, Marco; Mennucci, Benedetta; Tomasi, Jacopo
  • The Journal of Chemical Physics, Vol. 124, Issue 12
  • DOI: 10.1063/1.2183309

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
  • DOI: 10.1063/1.2370993

Contrasting the excited state reaction pathways of phenol and para-methylthiophenol in the gas and liquid phases
journal, January 2012

  • Zhang, Yuyuan; Oliver, Thomas A. A.; Ashfold, Michael N. R.
  • Faraday Discussions, Vol. 157
  • DOI: 10.1039/c2fd20043k

Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
journal, March 2003

  • Lynch, Benjamin J.; Zhao, Yan; Truhlar, Donald G.
  • The Journal of Physical Chemistry A, Vol. 107, Issue 9
  • DOI: 10.1021/jp021590l

(ππ*/πσ*) Conical Intersection Seam Experimentally Observed in the S–D Bond Dissociation Reaction of Thiophenol- d 1
journal, July 2015

  • You, Hyun Sik; Han, Songhee; Lim, Jean Sun
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 16
  • DOI: 10.1021/acs.jpclett.5b01420

Model space diabatization for quantum photochemistry
journal, February 2015

  • Li, Shaohong L.; Truhlar, Donald G.; Schmidt, Michael W.
  • The Journal of Chemical Physics, Vol. 142, Issue 6
  • DOI: 10.1063/1.4907038

Intruder state avoidance multireference Møller-Plesset perturbation theory: Multireference Møller-Plesset Perturbation Theory
journal, May 2002

  • Witek, Henryk A.; Choe, Yoong-Kee; Finley, James P.
  • Journal of Computational Chemistry, Vol. 23, Issue 10
  • DOI: 10.1002/jcc.10098

The concept of regularized diabatic states for a general conical intersection
journal, March 2006


Time-dependent density functional theory within the Tamm–Dancoff approximation
journal, December 1999


Photodissociation Dynamics of Thiophenol- d 1 : The Nature of Excited Electronic States along the S−D Bond Dissociation Coordinate
journal, October 2009

  • Lim, Jeong Sik; Choi, Heechol; Lim, Ivan S.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 39
  • DOI: 10.1021/jp9076855

Anchor Points Reactive Potential for Bond-Breaking Reactions
journal, February 2014

  • Yang, Ke R.; Xu, Xuefei; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 3
  • DOI: 10.1021/ct401074s

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
journal, April 1994

  • Schäfer, Ansgar; Huber, Christian; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 100, Issue 8
  • DOI: 10.1063/1.467146

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
journal, June 2001

  • Dunning, Thom H.; Peterson, Kirk A.; Wilson, Angela K.
  • The Journal of Chemical Physics, Vol. 114, Issue 21
  • DOI: 10.1063/1.1367373

On the ultrashort lifetime of electronically excited thiophenol
journal, September 2016


Factors Affecting the Branching Ratio of Photodissociation: Thiophenol Studied through Quantum Wavepacket Dynamics
journal, March 2015


The direct calculation of diabatic states based on configurational uniformity
journal, January 2001

  • Nakamura, Hisao; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 115, Issue 22
  • DOI: 10.1063/1.1412879