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

Title: Transition states of spin-forbidden reactions

Abstract

New approximation method for locating stationary points on lowest spin-coupled potential energy surface (PES) using density functional calculations.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemistry; University of Minnesota; Minneapolis; USA; Chemical Theory Center and Minnesota Supercomputing Institute
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1470251
DOE Contract Number:  
SC0012702
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 20; Journal Issue: 6; Related Information: ICDC partners with University of Minnesota(lead); Argonne National Laboratory; Clemson University; Dow Chemical Company; Northwestern University; Pacific Northwest National Laboratory; University of California Davis; University of Washington; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), materials and chemistry by design, synthesis (novel materials)

Citation Formats

Yang, Bo, Gagliardi, Laura, and Truhlar, Donald G. Transition states of spin-forbidden reactions. United States: N. p., 2018. Web. doi:10.1039/C7CP07227A.
Yang, Bo, Gagliardi, Laura, & Truhlar, Donald G. Transition states of spin-forbidden reactions. United States. doi:10.1039/C7CP07227A.
Yang, Bo, Gagliardi, Laura, and Truhlar, Donald G. Mon . "Transition states of spin-forbidden reactions". United States. doi:10.1039/C7CP07227A.
@article{osti_1470251,
title = {Transition states of spin-forbidden reactions},
author = {Yang, Bo and Gagliardi, Laura and Truhlar, Donald G.},
abstractNote = {New approximation method for locating stationary points on lowest spin-coupled potential energy surface (PES) using density functional calculations.},
doi = {10.1039/C7CP07227A},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 6,
volume = 20,
place = {United States},
year = {2018},
month = {1}
}

Works referenced in this record:

Triplet-State Formation along the Ultrafast Decay of Excited Singlet Cytosine
journal, February 2005

  • Merchán, Manuela; Serrano-Andrés, Luis; Robb, Michael A.
  • Journal of the American Chemical Society, Vol. 127, Issue 6
  • DOI: 10.1021/ja044371h

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
journal, February 2016

  • Yu, Haoyu S.; He, Xiao; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 3
  • DOI: 10.1021/acs.jctc.5b01082

Electronic Spectra of M(CO) 6 (M = Cr, Mo, W) Revisited by a Relativistic TDDFT Approach
journal, November 1999

  • Rosa, Angela; Baerends, Evert Jan; van Gisbergen, Stan J. A.
  • Journal of the American Chemical Society, Vol. 121, Issue 44
  • DOI: 10.1021/ja990747t

The First Carbonyl Bond Dissociation Energies of M(CO) 5 and M(CO) 4 (C 2 H 2 ) (M = Fe, Ru, and Os):  The Role of the Acetylene Ligand from a Density Functional Perspective
journal, September 1998

  • Decker, Stephen A.; Klobukowski, Mariusz
  • Journal of the American Chemical Society, Vol. 120, Issue 36
  • DOI: 10.1021/ja981197m

Systematic determination of intersections of potential energy surfaces using a Lagrange multiplier constrained procedure
journal, April 1993

  • Yarkony, David R.
  • The Journal of Physical Chemistry, Vol. 97, Issue 17
  • DOI: 10.1021/j100119a026

Three-State Trajectory Surface Hopping Studies of the Photodissociation Dynamics of Formaldehyde on ab Initio Potential Energy Surfaces
journal, May 2011

  • Fu, Bina; Shepler, Benjamin C.; Bowman, Joel M.
  • Journal of the American Chemical Society, Vol. 133, Issue 20
  • DOI: 10.1021/ja201559r

Density functional theory for transition metals and transition metal chemistry
journal, January 2009

  • Cramer, Christopher J.; Truhlar, Donald G.
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 46
  • DOI: 10.1039/b907148b

Computational Transition Metal Chemistry
journal, February 2000


A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements
journal, August 1988

  • Petersson, G. A.; Bennett, Andrew; Tensfeldt, Thomas G.
  • The Journal of Chemical Physics, Vol. 89, Issue 4
  • DOI: 10.1063/1.455064

On the effects of spin-orbit coupling on conical intersection seams in molecules with an odd number of electrons. I. Locating the seam
journal, August 2001

  • Matsika, Spiridoula; Yarkony, David R.
  • The Journal of Chemical Physics, Vol. 115, Issue 5
  • DOI: 10.1063/1.1378324

Generalized trajectory surface-hopping method for internal conversion and intersystem crossing
journal, September 2014

  • Cui, Ganglong; Thiel, Walter
  • The Journal of Chemical Physics, Vol. 141, Issue 12
  • DOI: 10.1063/1.4894849

Chemistry with ADF
journal, January 2001

  • te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.
  • Journal of Computational Chemistry, Vol. 22, Issue 9, p. 931-967
  • DOI: 10.1002/jcc.1056

Spin crossover phenomena in Fe(ii) complexes
journal, January 2000

  • Gütlich, Philipp; Garcia, Yann; Goodwin, Harold A.
  • Chemical Society Reviews, Vol. 29, Issue 6
  • DOI: 10.1039/b003504l

Exploring the Actinide−Actinide Bond:  Theoretical Studies of the Chemical Bond in Ac 2 , Th 2 , Pa 2 , and U 2
journal, December 2006

  • Roos, Björn O.; Malmqvist, Per-Åke; Gagliardi, Laura
  • Journal of the American Chemical Society, Vol. 128, Issue 51
  • DOI: 10.1021/ja066615z

The Electronic Spectrum of the UO 2 Molecule
journal, January 2005

  • Gagliardi, Laura; Heaven, Michael C.; Krogh, Jesper Wisborg
  • Journal of the American Chemical Society, Vol. 127, Issue 1
  • DOI: 10.1021/ja044940l

Nonadiabatic transition state theory: Application to intersystem crossings in the active sites of metal-sulfur proteins
journal, March 2016

  • Lykhin, Aleksandr O.; Kaliakin, Danil S.; dePolo, Gwen E.
  • International Journal of Quantum Chemistry, Vol. 116, Issue 10
  • DOI: 10.1002/qua.25124

Modelling spin-forbidden reactions: recombination of carbon monoxide with iron tetracarbonyl
journal, January 2003

  • Harvey, Jeremy N.; Aschi, Massimiliano
  • Faraday Discussions, Vol. 124
  • DOI: 10.1039/b211871h

Ab initio molecular orbital study of the molecular and electronic structure of FeCH + 2 and of the reaction mechanism of FeCH + 2 +H 2
journal, December 1994

  • Musaev, Djamaladdin G.; Morokuma, Keiji
  • The Journal of Chemical Physics, Vol. 101, Issue 12
  • DOI: 10.1063/1.467883

Strong Spin–Orbit Coupling Facilitates C–H Activation in the Reactions of Os + with CH 3 F: Theoretical Investigations
journal, December 2012

  • Kim, Joonghan; Hong, Kiryong; Kim, Hyun Kook
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 2
  • DOI: 10.1021/ct301041u

Accurate Coulomb-fitting basis sets for H to Rn
journal, January 2006

  • Weigend, Florian
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 9
  • DOI: 10.1039/b515623h

Theoretical treatment of the spin–orbit coupling in the rare gas oxides NeO, ArO, KrO, and XeO
journal, September 1980

  • Langhoff, Stephen R.
  • The Journal of Chemical Physics, Vol. 73, Issue 5
  • DOI: 10.1063/1.440388

Theoretical Study on the Reaction of Ti + with Acetone and the Role of Intersystem Crossing
journal, October 2009

  • Kim, Joonghan; Kim, Tae Kyu; Ihee, Hyotcherl
  • The Journal of Physical Chemistry A, Vol. 113, Issue 42
  • DOI: 10.1021/jp905158j

Spin-forbidden dehydrogenation of methoxy cation: a statistical view
journal, January 1999

  • Harvey, Jeremy N.; Aschi, Massimiliano
  • Physical Chemistry Chemical Physics, Vol. 1, Issue 24
  • DOI: 10.1039/a907723e

Implementation of time-dependent density functional response equations
journal, May 1999

  • van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J.
  • Computer Physics Communications, Vol. 118, Issue 2-3
  • DOI: 10.1016/S0010-4655(99)00187-3

Spin-Orbit Coupling and the Intersection of Potential Energy Surfaces in Polyatomic Molecules
journal, October 1976

  • Stone, A. J.
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 351, Issue 1664
  • DOI: 10.1098/rspa.1976.0134

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

A Computational Study of Ethylene C−H Bond Activation by [Cp*Ir(PR3)]
journal, April 2001


The ’’noncrossing’’ rule for electronic potential energy surfaces: The role of time‐reversal invariance
journal, March 1979

  • Mead, C. Alden
  • The Journal of Chemical Physics, Vol. 70, Issue 5
  • DOI: 10.1063/1.437733

Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges
journal, November 2002

  • Poli, Rinaldo; Harvey, Jeremy N.
  • Chemical Society Reviews, Vol. 32, Issue 1
  • DOI: 10.1039/b200675h

On the determination of the minimum on the crossing seam of two potential energy surfaces
journal, March 1991

  • Farazdel, Abbas; Dupuis, Michel
  • Journal of Computational Chemistry, Vol. 12, Issue 2
  • DOI: 10.1002/jcc.540120219

Ab Initio Study of the Photochemical Dissociation of Methylamine
journal, January 1996

  • Dunn, Kevin M.; Morokuma, Keiji
  • The Journal of Physical Chemistry, Vol. 100, Issue 1
  • DOI: 10.1021/jp9524993

The electronic states of KrF
journal, February 1977

  • Hay, P. Jeffrey; Dunning, Thom. H.
  • The Journal of Chemical Physics, Vol. 66, Issue 3
  • DOI: 10.1063/1.434025

The restricted active space (RAS) state interaction approach with spin–orbit coupling
journal, May 2002


A new four-dimensional ab initio potential energy surface and predicted infrared spectra for the He–CS2 complex
journal, November 2015


Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory
journal, December 2017

  • Gaggioli, Carlo Alberto; Belpassi, Leonardo; Tarantelli, Francesco
  • Chemistry - A European Journal, Vol. 24, Issue 20
  • DOI: 10.1002/chem.201704608

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

The Electronic Spectrum of Re 2 Cl 8 2 - :  A Theoretical Study
journal, March 2003

  • Gagliardi, Laura; Roos, Björn O.
  • Inorganic Chemistry, Vol. 42, Issue 5
  • DOI: 10.1021/ic0261068

An Improved Potential Energy Surface for the H 2 Cl System and Its Use for Calculations of Rate Coefficients and Kinetic Isotope Effects
journal, January 1996

  • Allison, Thomas C.; Lynch, Gillian C.; Truhlar, Donald G.
  • The Journal of Physical Chemistry, Vol. 100, Issue 32
  • DOI: 10.1021/jp960781j

Ligand dissociation accelerated by spin state change: locating the minimum energy crossing point for phosphine exchange in CpMoCl2(PR3)2 complexes
journal, January 2000

  • Smith, Kevin M.; Poli, Rinaldo; Harvey, Jeremy N.
  • New Journal of Chemistry, Vol. 24, Issue 2
  • DOI: 10.1039/a909646i

The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
journal, October 1996

  • van Lenthe, E.; Snijders, J. G.; Baerends, E. J.
  • The Journal of Chemical Physics, Vol. 105, Issue 15
  • DOI: 10.1063/1.472460

A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms
journal, May 1991

  • Petersson, G. A.; Al‐Laham, Mohammad A.
  • The Journal of Chemical Physics, Vol. 94, Issue 9
  • DOI: 10.1063/1.460447

Potential-energy surfaces and their dynamic implications
journal, January 1998

  • Morokuma, Keiji; Cui, Qiang; Liu, Zhiwei
  • Faraday Discussions, Vol. 110
  • DOI: 10.1039/a801186i

A direct method for the location of the lowest energy point on a potential surface crossing
journal, June 1994

  • Bearpark, Michael J.; Robb, Michael A.; Bernhard Schlegel, H.
  • Chemical Physics Letters, Vol. 223, Issue 3
  • DOI: 10.1016/0009-2614(94)00433-1

How Does Fe + Activate C−C and C−H Bonds in Ethane? A Theoretical Investigation Using Density Functional Theory
journal, January 1996

  • Holthausen, Max C.; Fiedler, Andreas; Schwarz, Helmut
  • The Journal of Physical Chemistry, Vol. 100, Issue 15
  • DOI: 10.1021/jp952774l

Relativistic regular two‐component Hamiltonians
journal, September 1993

  • Lenthe, E. van; Baerends, E. J.; Snijders, J. G.
  • The Journal of Chemical Physics, Vol. 99, Issue 6
  • DOI: 10.1063/1.466059

Spin-orbit multireference multistate perturbation theory
journal, September 2001


Dioxygen insertion into the gold( i )–hydride bond: spin orbit coupling effects in the spotlight for oxidative addition
journal, January 2016

  • Gaggioli, Carlo Alberto; Belpassi, Leonardo; Tarantelli, Francesco
  • Chemical Science, Vol. 7, Issue 12
  • DOI: 10.1039/C6SC02161A

The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces
journal, April 1998

  • Harvey, Jeremy N.; Aschi, Massimiliano; Schwarz, Helmut
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 99, Issue 2
  • DOI: 10.1007/s002140050309

Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II
journal, October 2011

  • Luo, Sijie; Rivalta, Ivan; Batista, Victor
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 20
  • DOI: 10.1021/jz201077n

Surface hopping trajectory simulations with spin-orbit and dynamical couplings
journal, December 2012

  • Granucci, Giovanni; Persico, Maurizio; Spighi, Gloria
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4707737