Directed gas phase preparation of ethynylallene (H2CCCHCCH; X1A') via the crossed molecular beam reaction of the methylidyne radical (CH; X2Π) with vinylacetylene (H2CCHCCH; X1A')
Abstract
The gas-phase bimolecular reaction of the methylidyne (CH; X2Π) radical with vinylacetylene (H2CCHCCH; X1A') was conducted at a collision energy of 20.3 kJ mol–1 under single collision conditions exploiting the crossed molecular beam experimental results merged with ab initio electronic structure calculations and ab initio molecular dynamics (AIMD) simulations. The laboratory data reveal that the bimolecular reaction proceeds barrierlessly via indirect scattering dynamics through long-lived C5H5 reaction intermediate(s) ultimately dissociating to C5H4 isomers along with atomic hydrogen with the latter predominantly originating from the vinylacetylene reactant as confirmed by the isotopic substitution experiments in the D1-methylidyne–vinylacetylene reaction. Combined with ab initio calculations of the potential energy surface (PES) and statistical Rice–Ramsperger–Kassel–Marcus (RRKM) calculations, the experimental determined reaction energy of –146 ± 26 kJ mol–1 along with the distribution minimum of T(θ) at 90° and isotopic substitution experiments suggest ethynylallene (p1; ΔrG = –230 ± 4 kJ mol–1) as the dominant product. The ethynylallene (p1) may be formed with extensive rovibrational excitation, which would result in a lower maximum translational energy. Further, AIMD simulations reveal that the reaction dynamics leads to p1 (ethynylallene, 75%) plus atomic hydrogen with the dominant initial complex being i1 formed by methylidyne radical addition to themore »
- Authors:
-
- Univ. of Hawaii at Manoa, Honolulu, HI (United States)
- Florida International Univ. (FIU), Miami, FL (United States)
- Publication Date:
- Research Org.:
- Univ. of Hawaii at Manoa, Honolulu, HI (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1903423
- Alternate Identifier(s):
- OSTI ID: 1895174
- Grant/Contract Number:
- FG02-03ER15411; FG02-04ER15570
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 24; Journal Issue: 43; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
He, Chao, Yang, Zhenghai, Doddipatla, Srinivas, Thomas, Aaron M., Kaiser, Ralf I., Galimova, Galiya R., Mebel, Alexander M., Fujioka, Kazuumi, and Sun, Rui. Directed gas phase preparation of ethynylallene (H2CCCHCCH; X1A') via the crossed molecular beam reaction of the methylidyne radical (CH; X2Π) with vinylacetylene (H2CCHCCH; X1A'). United States: N. p., 2022.
Web. doi:10.1039/d2cp04081f.
He, Chao, Yang, Zhenghai, Doddipatla, Srinivas, Thomas, Aaron M., Kaiser, Ralf I., Galimova, Galiya R., Mebel, Alexander M., Fujioka, Kazuumi, & Sun, Rui. Directed gas phase preparation of ethynylallene (H2CCCHCCH; X1A') via the crossed molecular beam reaction of the methylidyne radical (CH; X2Π) with vinylacetylene (H2CCHCCH; X1A'). United States. https://doi.org/10.1039/d2cp04081f
He, Chao, Yang, Zhenghai, Doddipatla, Srinivas, Thomas, Aaron M., Kaiser, Ralf I., Galimova, Galiya R., Mebel, Alexander M., Fujioka, Kazuumi, and Sun, Rui. Thu .
"Directed gas phase preparation of ethynylallene (H2CCCHCCH; X1A') via the crossed molecular beam reaction of the methylidyne radical (CH; X2Π) with vinylacetylene (H2CCHCCH; X1A')". United States. https://doi.org/10.1039/d2cp04081f. https://www.osti.gov/servlets/purl/1903423.
@article{osti_1903423,
title = {Directed gas phase preparation of ethynylallene (H2CCCHCCH; X1A') via the crossed molecular beam reaction of the methylidyne radical (CH; X2Π) with vinylacetylene (H2CCHCCH; X1A')},
author = {He, Chao and Yang, Zhenghai and Doddipatla, Srinivas and Thomas, Aaron M. and Kaiser, Ralf I. and Galimova, Galiya R. and Mebel, Alexander M. and Fujioka, Kazuumi and Sun, Rui},
abstractNote = {The gas-phase bimolecular reaction of the methylidyne (CH; X2Π) radical with vinylacetylene (H2CCHCCH; X1A') was conducted at a collision energy of 20.3 kJ mol–1 under single collision conditions exploiting the crossed molecular beam experimental results merged with ab initio electronic structure calculations and ab initio molecular dynamics (AIMD) simulations. The laboratory data reveal that the bimolecular reaction proceeds barrierlessly via indirect scattering dynamics through long-lived C5H5 reaction intermediate(s) ultimately dissociating to C5H4 isomers along with atomic hydrogen with the latter predominantly originating from the vinylacetylene reactant as confirmed by the isotopic substitution experiments in the D1-methylidyne–vinylacetylene reaction. Combined with ab initio calculations of the potential energy surface (PES) and statistical Rice–Ramsperger–Kassel–Marcus (RRKM) calculations, the experimental determined reaction energy of –146 ± 26 kJ mol–1 along with the distribution minimum of T(θ) at 90° and isotopic substitution experiments suggest ethynylallene (p1; ΔrG = –230 ± 4 kJ mol–1) as the dominant product. The ethynylallene (p1) may be formed with extensive rovibrational excitation, which would result in a lower maximum translational energy. Further, AIMD simulations reveal that the reaction dynamics leads to p1 (ethynylallene, 75%) plus atomic hydrogen with the dominant initial complex being i1 formed by methylidyne radical addition to the double C[double bond, length as m-dash]C bond in vinylacetylene. Altogether, combining the crossed molecular beam experimental results with ab initio electronic structure calculations and ab initio molecular dynamics (AIMD) simulations, ethynylallene (p1) is expected to represent the dominant product in the reaction of the methylidyne (CH; X2Π) radical with vinylacetylene (H2CCHCCH; X1A').},
doi = {10.1039/d2cp04081f},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 43,
volume = 24,
place = {United States},
year = {Thu Oct 20 00:00:00 EDT 2022},
month = {Thu Oct 20 00:00:00 EDT 2022}
}
Works referenced in this record:
Formation of polycyclic aromatic hydrocarbons and their growth to soot—a review of chemical reaction pathways
journal, August 2000
- Richter, H.; Howard, J. B.
- Progress in Energy and Combustion Science, Vol. 26, Issue 4-6
Polycyclic aromatic hydrocarbons, carbon nanoparticles and the diffuse interstellar bands
journal, January 2006
- Duley, W. W.
- Faraday Discussions, Vol. 133
Formation of polycyclic aromatic hydrocarbons in circumstellar envelopes
journal, June 1989
- Frenklach, Michael; Feigelson, Eric D.
- The Astrophysical Journal, Vol. 341
Interstellar Polycyclic Aromatic Hydrocarbon Molecules
journal, September 2008
- Tielens, A. G. G. M.
- Annual Review of Astronomy and Astrophysics, Vol. 46, Issue 1
Assessing relative contributions of PAHs to soot mass by reversible heterogeneous nucleation and condensation
journal, January 2017
- Eaves, Nick A.; Dworkin, Seth B.; Thomson, Murray J.
- Proceedings of the Combustion Institute, Vol. 36, Issue 1
Soot Formation in Combustion Processes (Review)
journal, November 2005
- Mansurov, Z. A.
- Combustion, Explosion, and Shock Waves, Vol. 41, Issue 6
A review of airborne polycyclic aromatic hydrocarbons (PAHs) and their human health effects
journal, October 2013
- Kim, Ki-Hyun; Jahan, Shamin Ara; Kabir, Ehsanul
- Environment International, Vol. 60
PAHs in Road Dust: Ubiquity, Fate, and Summary of Available Data
journal, June 2012
- Majumdar, Deepanjan; Rajaram, Bhargavi; Meshram, Shweta
- Critical Reviews in Environmental Science and Technology, Vol. 42, Issue 12
Formation of benzene in the interstellar medium
journal, December 2010
- Jones, B. M.; Zhang, F.; Kaiser, R. I.
- Proceedings of the National Academy of Sciences, Vol. 108, Issue 2
Laboratory investigation on the formation of unsaturated nitriles in Titan’s atmosphere
journal, April 2000
- Balucani, N.; Asvany, O.; Osamura, Y.
- Planetary and Space Science, Vol. 48, Issue 5
Isotopic evidence from an Antarctic carbonaceous chondrite for two reaction pathways of extraterrestrial PAH formation
journal, December 2000
- Naraoka, Hiroshi; Shimoyama, Akira; Harada, Kaoru
- Earth and Planetary Science Letters, Vol. 184, Issue 1
Fullerenes, fulleranes and polycyclic aromatic hydrocarbons in the Allende meteorite
journal, July 1997
- Becker, L.; Bunch, T. E.
- Meteoritics & Planetary Science, Vol. 32, Issue 4
Isomer discrimination of polycyclic aromatic hydrocarbons in the Murchison meteorite by resonant ionization
journal, December 2008
- Callahan, Michael P.; Abo-Riziq, Ali; Crews, Bridgit
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 71, Issue 4
Spectroscopic properties of polycyclic aromatic hydrocarbons (PAHs) and astrophysical implications
journal, January 1997
- d'Hendecourt, L.; Ehrenfreund, P.
- Advances in Space Research, Vol. 19, Issue 7
Astrochemistry: From Molecular Clouds to Planetary Systems: IAU Symposium 1971
journal, February 2000
- van Dishoeck, Ewine F.
- Publications of the Astronomical Society of the Pacific, Vol. 112, Issue 768
Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission
journal, March 2007
- Rhee, Y. M.; Lee, T. J.; Gudipati, M. S.
- Proceedings of the National Academy of Sciences, Vol. 104, Issue 13
Interstellar polycyclic aromatic hydrocarbons - The infrared emission bands, the excitation/emission mechanism, and the astrophysical implications
journal, September 1989
- Allamandola, L. J.; Tielens, G. G. M.; Barker, J. R.
- The Astrophysical Journal Supplement Series, Vol. 71
Can Neutral and Ionized Polycyclic Aromatic Hydrocarbons be Carriers of the Ultraviolet Extinction bump and the Diffuse Interstellar Bands?
journal, October 2011
- Steglich, M.; Bouwman, J.; Huisken, F.
- The Astrophysical Journal, Vol. 742, Issue 1
Electronic Spectroscopy of Medium-Sized Polycyclic Aromatic Hydrocarbons: Implications for the Carriers of the 2175 Å uv bump
journal, February 2010
- Steglich, M.; Jäger, C.; Rouillé, G.
- The Astrophysical Journal, Vol. 712, Issue 1
The Infrared Spectrum of Protonated Naphthalene and its Relevance for the Unidentified Infrared Bands
journal, August 2009
- Ricks, Allen M.; Douberly, Gary E.; Duncan, Michael A.
- The Astrophysical Journal, Vol. 702, Issue 1
High molecular diversity of extraterrestrial organic matter in Murchison meteorite revealed 40 years after its fall
journal, February 2010
- Schmitt-Kopplin, P.; Gabelica, Z.; Gougeon, R. D.
- Proceedings of the National Academy of Sciences, Vol. 107, Issue 7
The chemistry in circumstellar envelopes of evolved stars: Following the origin of the elements to the origin of life
journal, August 2006
- Ziurys, L. M.
- Proceedings of the National Academy of Sciences, Vol. 103, Issue 33
UV Irradiation of Polycyclic Aromatic Hydrocarbons in Ices: Production of Alcohols, Quinones, and Ethers
journal, February 1999
- Bernstein, M. P.
- Science, Vol. 283, Issue 5405
Carbon molecules in space: from astrochemistry to astrobiology
journal, January 2006
- Ehrenfreund, Pascale; Sephton, Mark A.
- Faraday Discussions, Vol. 133
Complex Organic Interstellar Molecules
journal, September 2009
- Herbst, Eric; van Dishoeck, Ewine F.
- Annual Review of Astronomy and Astrophysics, Vol. 47, Issue 1
Photoinduced Mechanism of Formation and Growth of Polycyclic Aromatic Hydrocarbons in Low-Temperature Environments via Successive Ethynyl Radical Additions
journal, October 2008
- Mebel, Alexander M.; Kislov, Vadim V.; Kaiser, Ralf I.
- Journal of the American Chemical Society, Vol. 130, Issue 41
Indigenous Polycyclic Aromatic Hydrocarbons in Circumstellar Graphite Grains from Primitive Meteorites
journal, July 1998
- Messenger, S.; Amari, S.; Gao, X.
- The Astrophysical Journal, Vol. 502, Issue 1
In Situ Discovery of Graphite with Interstellar Isotopic Signatures in a Chondrule-Free Clast in an L3 Chondrite
journal, May 1998
- Mostefaoui, S.
- Science, Vol. 280, Issue 5368
Chemical Evolution of Carbonaceous Material in Interstellar Clouds
journal, January 2000
- Duley, W. W.
- The Astrophysical Journal, Vol. 528, Issue 2
Interstellar grains in meteorites: III. Graphite and its noble gases
journal, April 1995
- Amari, Sachiko; Lewis, Roy S.; Anders, Edward
- Geochimica et Cosmochimica Acta, Vol. 59, Issue 7
Interstellar graphite in meteorites: Isotopic compositions and structural properties of single graphite grains from Murchison
journal, March 1995
- Zinner, Ernst; Amari, Sachiko; Wopenka, Brigitte
- Meteoritics, Vol. 30, Issue 2
Detection of C60 and C70 in a Young Planetary Nebula
journal, July 2010
- Cami, J.; Bernard-Salas, J.; Peeters, E.
- Science, Vol. 329, Issue 5996
Proposed fullerene precursor corannulene identified in flames both in the presence and absence of fullerene production
journal, December 1993
- Lafleur, Arthur L.; Howard, Jack B.; Marr, Joseph A.
- The Journal of Physical Chemistry, Vol. 97, Issue 51
Mechanism of Fullerene Formation
journal, January 1996
- Goroff, Nancy S.
- Accounts of Chemical Research, Vol. 29, Issue 2
Identification of C 20 H 10 Dicyclopentapyrenes in Flames: Correlation with Corannulene and Fullerene Formation
journal, January 1996
- Lafleur, Arthur L.; Howard, Jack B.; Taghizadeh, Koli
- The Journal of Physical Chemistry, Vol. 100, Issue 43
Reaction of Phenyl Radicals with Propyne
journal, February 2002
- Vereecken, Luc; Peeters, Jozef; Bettinger, Holger F.
- Journal of the American Chemical Society, Vol. 124, Issue 11
A reaction mechanism for gasoline surrogate fuels for large polycyclic aromatic hydrocarbons
journal, February 2012
- Raj, Abhijeet; Prada, Iran David Charry; Amer, Amer Ahmad
- Combustion and Flame, Vol. 159, Issue 2
Compositional effects on PAH and soot formation in counterflow diffusion flames of gasoline surrogate fuels
journal, April 2017
- Park, Sungwoo; Wang, Yu; Chung, Suk Ho
- Combustion and Flame, Vol. 178
Detailed Modeling of the Molecular Growth Process in Aromatic and Aliphatic Premixed Flames
journal, December 2004
- D'Anna, A.; Violi, A.
- Energy & Fuels, Vol. 19, Issue 1
Formation of polycyclic aromatic hydrocarbons and soot in fuel-rich oxidation of methane in a laminar flow reactor
journal, January 2004
- Skjøth-Rasmussen, M. S.; Glarborg, P.; Østberg, M.
- Combustion and Flame, Vol. 136, Issue 1-2
Computational study on the formation of five-membered rings in pah through reaction with O2
journal, February 2002
- Kunioshi, Nı́lson; Touda, Minoru; Fukutani, Seishiro
- Combustion and Flame, Vol. 128, Issue 3
Thermodynamic and kinetic issues in the formation and oxidation of aromatic species
journal, November 2001
- Lindstedt, Peter; Maurice, Lourdes; Meyer, Michael
- Faraday Discussions, Vol. 119, Issue 1
Mystery of 1-Vinylpropargyl Formation from Acetylene Addition to the Propargyl Radical: An Open-and-Shut Case
journal, March 2017
- da Silva, Gabriel
- The Journal of Physical Chemistry A, Vol. 121, Issue 10
Reaction of the ethynyl radical, C2H, with methylacetylene, CH3CCH, under single collision conditions: Implications for astrochemistry
journal, February 2001
- Stahl, Frank; von Ragué Schleyer, Paul; Bettinger, H. F.
- The Journal of Chemical Physics, Vol. 114, Issue 8
Chemical dynamics of d1-methyldiacetylene (CH3CCCCD; X 1A1) and d1-ethynylallene (H2CCCH(C2D); X 1A′) formation from reaction of C2D(X 2Σ+) with methylacetylene, CH3CCH(X 1A1)
journal, February 2001
- Kaiser, R. I.; Chiong, C. C.; Asvany, O.
- The Journal of Chemical Physics, Vol. 114, Issue 8
A crossed molecular beams study of the reaction of the ethynyl radical (C2H(X2Σ+)) with allene (H2CCCH2(X1A1))
journal, January 2009
- Zhang, Fangtong; Kim, Seol; Kaiser, Ralf I.
- Physical Chemistry Chemical Physics, Vol. 11, Issue 23
Reactions of ethynyl radicals as a source of C4 and C5 hydrocarbons in Titan's atmosphere
journal, June 2002
- Stahl, F.; Schleyer, P. v. R.; Schaefer III, H. F.
- Planetary and Space Science, Vol. 50, Issue 7-8
An ab initio/RRKM study of the reaction mechanism and product branching ratios of the reactions of ethynyl radical with allene and methylacetylene
journal, January 2010
- Jamal, Adeel; Mebel, Alexander M.
- Physical Chemistry Chemical Physics, Vol. 12, Issue 11
Crossed‐beam reaction of C( 3 P j ) with C 2 H 2 ( 1 ∑ + g ): Observation of tricarbon‐hydride C 3 H
journal, December 1995
- Kaiser, R. I.; Lee, Yuan T.; Suits, Arthur G.
- The Journal of Chemical Physics, Vol. 103, Issue 23
Chemical dynamics of cyclopropynylidyne (c-C[sub 3]H; X[sup 2]B[sub 2]) formation from the reaction of C([sup 1]D) with acetylene, C[sub 2]H[sub 2](X [sup 1]Σ[sub g][sup +])
journal, January 2001
- Kaiser, R. I.; Mebel, A. M.; Lee, Y. T.
- The Journal of Chemical Physics, Vol. 114, Issue 1
Untangling the chemical evolution of Titan's atmosphere and surface–from homogeneous to heterogeneous chemistry
journal, January 2010
- Kaiser, Ralf I.; Maksyutenko, Pavlo; Ennis, Courtney
- Faraday Discussions, Vol. 147
Directed Gas‐Phase Synthesis of Triafulvene under Single‐Collision Conditions
journal, October 2019
- Thomas, Aaron M.; Zhao, Long; He, Chao
- Angewandte Chemie International Edition, Vol. 58, Issue 43
Chemical dynamics of the CH(X 2 Π) + C 2 H 4 (X 1 A 1g ), CH(X 2 Π) + C 2 D 4 (X 1 A 1g ), and CD(X 2 Π) + C 2 H 4 (X 1 A 1g ) reactions studied under single collision conditions
journal, January 2012
- Zhang, Fangtong; Maksyutenko, Pavlo; Kaiser, Ralf I.
- Phys. Chem. Chem. Phys., Vol. 14, Issue 2
The i.r., Raman and microwave spectra of 1-butene-3-yne (vinylacetylene) and 1-butene-3-yne-4d
journal, January 1980
- Tørneng, E.; Nielsen, C. J.; Klaeboe, P.
- Spectrochimica Acta Part A: Molecular Spectroscopy, Vol. 36, Issue 11
Electron Bombardment Molecular Beam Detector
journal, July 1966
- Brink, Gilbert O.
- Review of Scientific Instruments, Vol. 37, Issue 7
Scintillation Type Mass Spectrometer Ion Detector
journal, March 1960
- Daly, N. R.
- Review of Scientific Instruments, Vol. 31, Issue 3
Effect of the damping function in dispersion corrected density functional theory
journal, March 2011
- Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
- Journal of Computational Chemistry, Vol. 32, Issue 7
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
journal, December 2010
- Goerigk, Lars; Grimme, Stefan
- Journal of Chemical Theory and Computation, Vol. 7, Issue 2
Semiempirical hybrid density functional with perturbative second-order correlation
journal, January 2006
- Grimme, Stefan
- The Journal of Chemical Physics, Vol. 124, Issue 3
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
A simple and efficient CCSD(T)-F12 approximation
journal, December 2007
- Adler, Thomas B.; Knizia, Gerald; Werner, Hans-Joachim
- The Journal of Chemical Physics, Vol. 127, Issue 22
Simplified CCSD(T)-F12 methods: Theory and benchmarks
journal, February 2009
- Knizia, Gerald; Adler, Thomas B.; Werner, Hans-Joachim
- The Journal of Chemical Physics, Vol. 130, Issue 5
Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment
journal, August 2012
- Zhang, Jinmei; Valeev, Edward F.
- Journal of Chemical Theory and Computation, Vol. 8, Issue 9
Photodissociation of benzene under collision-free conditions: An ab initio /Rice–Ramsperger–Kassel–Marcus study
journal, April 2004
- Kislov, V. V.; Nguyen, T. L.; Mebel, A. M.
- The Journal of Chemical Physics, Vol. 120, Issue 15
Elucidating the Chemical Dynamics of the Elementary Reactions of the 1-Propynyl Radical (CH 3 CC; X 2 A 1 ) with Methylacetylene (H 3 CCCH; X 1 A 1 ) and Allene (H 2 CCCH 2 ; X 1 A 1 )
journal, June 2019
- He, Chao; Zhao, Long; Thomas, Aaron M.
- The Journal of Physical Chemistry A, Vol. 123, Issue 26
A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 2
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
A chemical dynamics study on the gas-phase formation of triplet and singlet C 5 H 2 carbenes
journal, November 2020
- He, Chao; Galimova, Galiya R.; Luo, Yuheng
- Proceedings of the National Academy of Sciences, Vol. 117, Issue 48
A chemical dynamics study of the reaction of the methylidyne radical (CH, X2Π) with dimethylacetylene (CH3CCCH3, X1A1g)
journal, January 2022
- He, Chao; Fujioka, Kazuumi; Nikolayev, Anatoliy A.
- Physical Chemistry Chemical Physics, Vol. 24, Issue 1
Polarization consistent basis sets: Principles
journal, November 2001
- Jensen, Frank
- The Journal of Chemical Physics, Vol. 115, Issue 20
The Potential Energy Profile of the HBr+ + HCl Bimolecular Collision
journal, February 2022
- Fujioka, Kazuumi; Weitzel, Karl-Michael; Sun, Rui
- The Journal of Physical Chemistry A, Vol. 126, Issue 9
A chemical dynamics study on the gas phase formation of thioformaldehyde (H 2 CS) and its thiohydroxycarbene isomer (HCSH)
journal, August 2020
- Doddipatla, Srinivas; He, Chao; Kaiser, Ralf I.
- Proceedings of the National Academy of Sciences, Vol. 117, Issue 37
Theoretical Study of the Dynamics of the HBr + + CO 2 → HOCO + + Br Reaction
journal, October 2020
- Luo, Yuheng; Fujioka, Kazuumi; Shoji, Alyson
- The Journal of Physical Chemistry A, Vol. 124, Issue 44
Vectorization of the general Monte Carlo classical trajectory program VENUS
journal, October 1991
- Hu, Xiche; Hase, William L.; Pirraglia, Tony
- Journal of Computational Chemistry, Vol. 12, Issue 8
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
Crossed‐beam reaction of carbon atoms with hydrocarbon molecules. I. Chemical dynamics of the propargyl radical formation, C 3 H 3 ( X 2 B 2 ), from reaction of C( 3 P j ) with ethylene, C 2 H 4 ( X 1 A g )
journal, November 1996
- Kaiser, R. I.; Lee, Y. T.; Suits, A. G.
- The Journal of Chemical Physics, Vol. 105, Issue 19
Crossed‐beam reaction of carbon atoms with hydrocarbon molecules. II. Chemical dynamics of n ‐C 4 H 3 formation from reaction of C( 3 P j ) with methylacetylene, CH 3 CCH ( X 1 A 1 )
journal, November 1996
- Kaiser, R. I.; Stranges, D.; Lee, Y. T.
- The Journal of Chemical Physics, Vol. 105, Issue 19
Reactive collisions in crossed molecular beams
journal, January 1962
- Herschbach, Dudley R.
- Discussions of the Faraday Society, Vol. 33
Exchange reactions of alkali atoms with alkali halides: a collision complex mechanism
journal, January 1967
- Miller, W. B.; Safron, S. A.; Herschbach, D. R.
- Discussions of the Faraday Society, Vol. 44
Crossed beam reactions of methylidyne [CH(X 2 Π)] with D2-acetylene [C 2 D 2 (X 1 Σ g + )] and of D1-methylidyne [CD(X 2 Π)] with acetylene [C 2 H 2 (X 1 Σ g + )]
journal, January 2012
- Kaiser, Ralf I.; Gu, Xibin; Zhang, Fangtong
- Phys. Chem. Chem. Phys., Vol. 14, Issue 2
A crossed molecular beam study on the reaction of methylidyne radicals [CH(X 2 Π)] with acetylene [C 2 H 2 (X 1 Σ g + )]—competing C 3 H 2 + H and C 3 H + H 2 channels
journal, January 2011
- Maksyutenko, Pavlo; Zhang, Fangtong; Gu, Xibin
- Phys. Chem. Chem. Phys., Vol. 13, Issue 1