Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations
- Authors:
- Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA, Department of Chemistry, University of California, Berkeley, California 94720, USA, Q-Chem Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA
- Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany
- Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Oslo, N-0315 Oslo, Norway
- Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1229606
- Grant/Contract Number:
- FG02-05ER15685
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- The Journal of Chemical Physics
- Additional Journal Information:
- Journal Name: The Journal of Chemical Physics Journal Volume: 143 Journal Issue: 6; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Epifanovsky, Evgeny, Klein, Kerstin, Stopkowicz, Stella, Gauss, Jürgen, and Krylov, Anna I. Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations. United States: N. p., 2015.
Web. doi:10.1063/1.4927785.
Epifanovsky, Evgeny, Klein, Kerstin, Stopkowicz, Stella, Gauss, Jürgen, & Krylov, Anna I. Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations. United States. doi:10.1063/1.4927785.
Epifanovsky, Evgeny, Klein, Kerstin, Stopkowicz, Stella, Gauss, Jürgen, and Krylov, Anna I. Tue .
"Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations". United States. doi:10.1063/1.4927785.
@article{osti_1229606,
title = {Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations},
author = {Epifanovsky, Evgeny and Klein, Kerstin and Stopkowicz, Stella and Gauss, Jürgen and Krylov, Anna I.},
abstractNote = {},
doi = {10.1063/1.4927785},
journal = {The Journal of Chemical Physics},
number = 6,
volume = 143,
place = {United States},
year = {2015},
month = {8}
}
Free Publicly Available Full Text
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DOI: 10.1063/1.4927785
DOI: 10.1063/1.4927785
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Cited by: 17 works
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Works referenced in this record:
Potential Energy Surfaces, Product Distributions and Thermal Rate Coefficients of the Reaction of O( 3 P) with C 2 H 4 (X 1 A g ): A Comprehensive Theoretical Study
journal, August 2005
- Nguyen, Thanh Lam; Vereecken, Luc; Hou, Xin Juan
- The Journal of Physical Chemistry A, Vol. 109, Issue 33
Direct perturbation theory in terms of energy derivatives: Fourth-order relativistic corrections at the Hartree–Fock level
journal, February 2011
- Stopkowicz, Stella; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 134, Issue 6
Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation
journal, July 2003
- Fedorov, Dmitri G.; Koseki, Shiro; Schmidt, Michael W.
- International Reviews in Physical Chemistry, Vol. 22, Issue 3
Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
journal, May 2008
- Krylov, Anna I.
- Annual Review of Physical Chemistry, Vol. 59, Issue 1
DFT spin–orbit coupling between singlet and triplet excited states: A case of psoralen compounds
journal, April 2010
- Chiodo, Sandro G.; Russo, Nino
- Chemical Physics Letters, Vol. 490, Issue 1-3
Products of the Benzene + O( 3 P) Reaction †
journal, March 2010
- Taatjes, Craig A.; Osborn, David L.; Selby, Talitha M.
- The Journal of Physical Chemistry A, Vol. 114, Issue 9
Multireference coupled-cluster theory: The easy way
journal, March 2011
- Musiał, Monika; Perera, Ajith; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 134, Issue 11
De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method
journal, June 2012
- Kuś, Tomasz; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 136, Issue 24
A linear response, coupled-cluster theory for excitation energy
journal, March 1984
- Sekino, Hideo; Bartlett, Rodney J.
- International Journal of Quantum Chemistry, Vol. 26, Issue S18
Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals
journal, February 2006
- Krylov, Anna I.
- Accounts of Chemical Research, Vol. 39, Issue 2
Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH + , CO, and H 2 O
journal, September 1990
- Koch, Henrik; Jensen, Hans Jo/rgen Aa.; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 93, Issue 5
Separability properties of reduced and effective density matrices in the equation‐of‐motion coupled cluster method
journal, November 1994
- Stanton, John F.
- The Journal of Chemical Physics, Vol. 101, Issue 10
Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle–2-hole and 4-hole–2-particle excitations and their active-space extensions
journal, May 2013
- Shen, Jun; Piecuch, Piotr
- The Journal of Chemical Physics, Vol. 138, Issue 19
Spin-orbit coupling and intersystem crossing in molecules: Spin-orbit coupling
journal, July 2011
- Marian, Christel M.
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
journal, April 2001
- Krylov, Anna I.
- Chemical Physics Letters, Vol. 338, Issue 4-6
Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method
journal, November 1994
- Stanton, John F.; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 101, Issue 10
A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?
journal, May 2003
- Sears, John S.; Sherrill, C. David; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 118, Issue 20
The spin-forbidden reaction CH(2Π)+N2→HCN+N(4S) revisited. II. Nonadiabatic transition state theory and application
journal, May 1999
- Cui, Qiang; Morokuma, Keiji; Bowman, Joel M.
- The Journal of Chemical Physics, Vol. 110, Issue 19
Experimental and theoretical studies of the O( 3 P) + C 2 H 4 reaction dynamics: Collision energy dependence of branching ratios and extent of intersystem crossing
journal, December 2012
- Fu, Bina; Han, Yong-Chang; Bowman, Joel M.
- The Journal of Chemical Physics, Vol. 137, Issue 22
Spin-orbit coupling constants from coupled-cluster response theory
journal, January 2000
- Christiansen, Ove; Gauss, Jürgen; Schimmelpfennig, Bernd
- Physical Chemistry Chemical Physics, Vol. 2, Issue 5
Theoretical Reinvestigation of the O( 3 P) + C 6 H 6 Reaction: Quantum Chemical and Statistical Rate Calculations †
journal, May 2007
- Nguyen, Thanh Lam; Peeters, Jozef; Vereecken, Luc
- The Journal of Physical Chemistry A, Vol. 111, Issue 19
Electronic structure aspects of the spin-forbidden reaction CH3(X 2A2″)+N(4S)→HCN(X 1Σ+)+H2(X 1Σg+)
journal, October 1997
- Sadygov, Rovshan G.; Yarkony, David R.
- The Journal of Chemical Physics, Vol. 107, Issue 13
Communication: Spin-orbit splittings in degenerate open-shell states via Mukherjee's multireference coupled-cluster theory: A measure for the coupling contribution
journal, March 2012
- Mück, Leonie Anna; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 136, Issue 11
Doubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2-particle excitations: the role of orbital choices
journal, February 2014
- Shen, Jun; Piecuch, Piotr
- Molecular Physics, Vol. 112, Issue 5-6
Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations
journal, August 2015
- Epifanovsky, Evgeny; Klein, Kerstin; Stopkowicz, Stella
- The Journal of Chemical Physics, Vol. 143, Issue 6
Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: Noncovalent ionized dimers
journal, October 2007
- Pieniazek, Piotr A.; Arnstein, Stephen A.; Bradforth, Stephen E.
- The Journal of Chemical Physics, Vol. 127, Issue 16
A response-function approach to the direct calculation of the transition-energy in a multiple-cluster expansion formalism
journal, June 1979
- Mukherjee, D.; Mukherjee, P. K.
- Chemical Physics, Vol. 39, Issue 3
Computation of one and two electron spin-orbit integrals
journal, October 1988
- King, Harry F.; Furlani, Thomas R.
- Journal of Computational Chemistry, Vol. 9, Issue 7
Towards a global model of spin-orbit coupling in the halocarbenes
journal, June 2015
- Nyambo, Silver; Karshenas, Cyrus; Reid, Scott A.
- The Journal of Chemical Physics, Vol. 142, Issue 21
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
journal, December 2011
- Helgaker, Trygve; Coriani, Sonia; Jørgensen, Poul
- Chemical Reviews, Vol. 112, Issue 1
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
journal, May 1993
- Stanton, John F.; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 98, Issue 9
Equation-of-motion coupled-cluster method for ionized states with spin-orbit coupling
journal, May 2012
- Tu, Zheyan; Wang, Fan; Li, Xiangyuan
- The Journal of Chemical Physics, Vol. 136, Issue 17
Collision complex model for spin forbidden reactions: Quenching of O( 1 D ) by N 2
journal, July 1974
- Tully, John C.
- The Journal of Chemical Physics, Vol. 61, Issue 1
Theoretical treatment of quenching in O( 1 D ) + N 2 collisions
journal, February 1975
- Zahr, George E.; Preston, Richard K.; Miller, William H.
- The Journal of Chemical Physics, Vol. 62, Issue 3
The halocarbenes: model systems for understanding the spectroscopy, dynamics and chemistry of carbenes
journal, July 2009
- Kable, Scott H.; Reid, Scott A.; Sears, Trevor J.
- International Reviews in Physical Chemistry, Vol. 28, Issue 3
A mean-field spin-orbit method applicable to correlated wavefunctions
journal, March 1996
- Heß, Bernd A.; Marian, Christel M.; Wahlgren, Ulf
- Chemical Physics Letters, Vol. 251, Issue 5-6
The spin-forbidden reaction CH( 2 ∏) + N 2 → HCN + N( 4 S) revisited I. Ab initio study of the potential energy surfaces
journal, June 1999
- Cui, Qiang; Morokuma, Keiji
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 102, Issue 1-6
Combining spin-adapted open-shell TD-DFT with spin–orbit coupling
journal, December 2013
- Li, Zhendong; Suo, Bingbing; Zhang, Yong
- Molecular Physics, Vol. 111, Issue 24
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014
- Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny
- Molecular Physics, Vol. 113, Issue 2
Calculation of frequency-dependent polarizabilities using general coupled-cluster models
journal, August 2006
- Kállay, Mihály; Gauss, Jürgen
- Journal of Molecular Structure: THEOCHEM, Vol. 768, Issue 1-3
Excited state coupled cluster methods: Excited state coupled cluster methods
journal, November 2011
- Sneskov, Kristian; Christiansen, Ove
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
Triplet state. Its radiative and nonradiative properties
journal, January 1968
- El-Sayed, Mostafa A.
- Accounts of Chemical Research, Vol. 1, Issue 1
Use of 2h and 3h−p-like coupled-cluster Tamm–Dancoff approaches for the equilibrium properties of ozone
journal, August 2003
- Sattelmeyer, Kurt W.; Schaefer III, Henry F.; Stanton, John F.
- Chemical Physics Letters, Vol. 378, Issue 1-2
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
journal, January 2004
- Levchenko, Sergey V.; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 120, Issue 1
Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models
journal, October 2007
- O’Neill, Darragh P.; Kállay, Mihály; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 127, Issue 13
A study of the relative importance of one and two-electron contributions to spin–orbit coupling
journal, April 2000
- Fedorov, Dmitri G.; Gordon, Mark S.
- The Journal of Chemical Physics, Vol. 112, Issue 13
MCSCF/6-31G(d,p) calculations of one-electron spin-orbit coupling constants in diatomic molecules
journal, December 1992
- Koseki, Shiro; Schmidt, Michael W.; Gordon, Mark S.
- The Journal of Physical Chemistry, Vol. 96, Issue 26
O + C2H4 potential energy surface: excited states and biradicals at the multireference level
journal, February 2012
- West, Aaron C.; Lynch, Joseph D.; Sellner, Bernhard
- Theoretical Chemistry Accounts, Vol. 131, Issue 3
HEAT: High accuracy extrapolated ab initio thermochemistry
journal, December 2004
- Tajti, Attila; Szalay, Péter G.; Császár, Attila G.
- The Journal of Chemical Physics, Vol. 121, Issue 23
The Application of Group theory to the Quantum Dynamics of Monatomic Systems
journal, July 1930
- Eckart, Carl
- Reviews of Modern Physics, Vol. 2, Issue 3
Temperature dependence of the rate constants for the reactions O( 3 P ) + 2,3‐dimethyl‐2‐butene and O( 3 P ) + NO + M determined by a phase shift technique
journal, July 1975
- Singleton, D. L.; Furuyama, S.; Cvetanović, R. J.
- The Journal of Chemical Physics, Vol. 63, Issue 2
Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
journal, October 1981
- Bartlett, R. J.
- Annual Review of Physical Chemistry, Vol. 32, Issue 1
To Multireference or not to Multireference: That is the Question?
journal, June 2002
- Bartlett, Rodney
- International Journal of Molecular Sciences, Vol. 3, Issue 6
State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results
journal, June 2002
- Nooijen, Marcel
- International Journal of Molecular Sciences, Vol. 3, Issue 6
Spin−Orbit Coupling in Biradicals. 2. 1 Ab Initio Methodology and Application to 1,1-Biradicals: Carbene and Silylene
journal, July 1998
- Havlas, Zdeněk; Downing, John W.; Michl, Josef
- The Journal of Physical Chemistry A, Vol. 102, Issue 28
Quantum Chemical and RRKM Investigation of the Elementary Channels of the Reaction C 6 H 6 + O ( 3 P)
journal, May 2001
- Hodgson, Devin; Zhang, Hai-Yue; Nimlos, Mark R.
- The Journal of Physical Chemistry A, Vol. 105, Issue 17
The Electronic Properties of Diradicals
journal, February 1972
- Salem, Lionel; Rowland, Colin
- Angewandte Chemie International Edition in English, Vol. 11, Issue 2
Interacting Rydberg and valence states in radicals and molecules: experimental and theoretical studies
journal, April 2009
- Reisler, Hanna; Krylov, Anna I.
- International Reviews in Physical Chemistry, Vol. 28, Issue 2
Correlated calculations of molecular dynamic polarizabilities
journal, November 1997
- Rozyczko, Piotr B.; Perera, S. Ajith; Nooijen, Marcel
- The Journal of Chemical Physics, Vol. 107, Issue 17
Adiabatic and Nonadiabatic Reaction Pathways of the O( 3 P) with Propyne
journal, January 2009
- Zhao, Shaolei; Wu, Weiqiang; Zhao, Hongmei
- The Journal of Physical Chemistry A, Vol. 113, Issue 1
Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz
journal, November 2008
- Klein, Kerstin; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 129, Issue 19
Equation of motion coupled cluster method for electron attached states with spin–orbit coupling
journal, April 2012
- Yang, Dong-Dong; Wang, Fan; Guo, Jingwei
- Chemical Physics Letters, Vol. 531
Spin-forbidden chemistry within the Breit-Pauli approximation
journal, September 1992
- Yarkony, David R.
- International Reviews in Physical Chemistry, Vol. 11, Issue 2
Photophysics of Fluorescent Probes for Single-Molecule Biophysics and Super-Resolution Imaging
journal, May 2012
- Ha, Taekjip; Tinnefeld, Philip
- Annual Review of Physical Chemistry, Vol. 63, Issue 1
Fission of Entangled Spins: An Electronic Structure Perspective
journal, November 2013
- Feng, Xintian; Luzanov, Anatoliy V.; Krylov, Anna I.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 22
Equation-of-Motion Coupled-Cluster Theory for Excitation Energies of Closed-Shell Systems with Spin–Orbit Coupling
journal, November 2014
- Wang, Zhifan; Tu, Zheyan; Wang, Fan
- Journal of Chemical Theory and Computation, Vol. 10, Issue 12
What We Can Learn from the Norms of One-Particle Density Matrices, and What We Can’t: Some Results for Interstate Properties in Model Singlet Fission Systems
journal, August 2014
- Matsika, Spiridoula; Feng, Xintian; Luzanov, Anatoliy V.
- The Journal of Physical Chemistry A, Vol. 118, Issue 51
Intersystem crossing and dynamics in O(3P) + C2H4 multichannel reaction: Experiment validates theory
journal, June 2012
- Fu, B.; Han, Y. -C.; Bowman, J. M.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 25
Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references
journal, August 2011
- Kuś, Tomasz; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 135, Issue 8
A comparison of the geometrical sequence formula and the well-tempered formulas for generating GTO basis orbital exponents
journal, December 1990
- Huzinaga, S.; Miguel, B.
- Chemical Physics Letters, Vol. 175, Issue 4
Calculation of properties with the coupled-cluster method
journal, January 1977
- Monkhorst, Hendrik J.
- International Journal of Quantum Chemistry, Vol. 12, Issue S11
Management of singlet and triplet excitons for efficient white organic light-emitting devices
journal, April 2006
- Sun, Yiru; Giebink, Noel C.; Kanno, Hiroshi
- Nature, Vol. 440, Issue 7086
One- and two-electron integrals over cartesian gaussian functions
journal, February 1978
- McMurchie, Larry E.; Davidson, Ernest R.
- Journal of Computational Physics, Vol. 26, Issue 2
New Approaches to Singlet−Triplet Spin−Orbit Coupling in Photochemistry and Diradical Chemistry. Mechanistic and Exploratory Organic Photochemistry 1 , 2
journal, January 1996
- Zimmerman, Howard E.; Kutateladze, Andrei G.
- Journal of the American Chemical Society, Vol. 118, Issue 1
Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks
journal, February 2015
- Nanda, Kaushik D.; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 142, Issue 6
Calculation of frequency-dependent polarizabilities using coupled-cluster response theory
journal, March 1994
- Kobayashi, Rika; Koch, Henrik; Jφrgensen, Poul
- Chemical Physics Letters, Vol. 219, Issue 1-2
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations
journal, January 2005
- Neese, Frank
- The Journal of Chemical Physics, Vol. 122, Issue 3
Coupled-cluster theory and its equation-of-motion extensions: Coupled-cluster theory
journal, July 2011
- Bartlett, Rodney J.
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
Spin–orbit coupling constants in a multiconfiguration linear response approach
journal, February 1992
- Vahtras, Olav; Ågren, Hans; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 96, Issue 3
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
journal, November 2000
- Berning, Andreas; Schweizer, Marcus; Werner, Hans-Joachim
- Molecular Physics, Vol. 98, Issue 21
Analytic energy gradients for the equation‐of‐motion coupled‐cluster method: Implementation and application to the HCN/HNC system
journal, March 1994
- Stanton, John F.; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 100, Issue 6
Theory of spin‐orbit coupling. Application to singlet–triplet interaction in the trimethylene biradical
journal, June 1985
- Furlani, Thomas R.; King, Harry F.
- The Journal of Chemical Physics, Vol. 82, Issue 12
Understanding Reactivity at Very Low Temperatures: The Reactions of Oxygen Atoms with Alkenes
journal, July 2007
- Sabbah, H.; Biennier, L.; Sims, I. R.
- Science, Vol. 317, Issue 5834
Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions, implementation and application to the
journal, January 1995
- Stanton, John F.; Gauss, Jürgen
- Theoretica Chimica Acta, Vol. 91, Issue 5
Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions
journal, June 2005
- Levchenko, Sergey V.; Wang, Tao; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 122, Issue 22
Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
journal, October 2000
- Krylov, Anna I.; Sherrill, C. David; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 113, Issue 16
The coupled-cluster revolution
journal, November 2010
- Bartlett, Rodney J.
- Molecular Physics, Vol. 108, Issue 21-23
Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study
journal, September 2002
- Slipchenko, Lyudmila V.; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 117, Issue 10
Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+
journal, September 1998
- Sherrill, C. David; Krylov, Anna I.; Byrd, Edward F. C.
- The Journal of Chemical Physics, Vol. 109, Issue 11
Theoretical study of electrophilic addition: O( 3 P )+C 2 H 4
journal, January 1982
- Dupuis, M.; Wendoloski, J. J.; Takada, T.
- The Journal of Chemical Physics, Vol. 76, Issue 1