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Chemical Physics Letters, ISSN 0009-2614, 05/2014, Volume 603, pp. 41 - 45
Energy efficiency in surmounting the reaction energy barrier and vibrational enhancement on reactivity of the Cl + CHD /CD → HCl/DCl + CD reactions have been... 
METHANE | MODE SELECTIVITY | CL+CH4 | POTENTIAL-ENERGY SURFACE | CHLORINE-ATOM | ENHANCEMENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SCATTERING CALCULATIONS | BOND | REDUCED DIMENSIONALITY
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 11/2014, Volume 141, Issue 17
Full-dimensional calculations of initial state-selected reaction probabilities on an accurate ab initio potential energy surface (PES) have been communicated... 
INTERPOLATION | QUANTUM DYNAMICS | ITERATIVE DIAGONALIZATION | REACTION-RATES | DEPENDENT HARTREE APPROACH | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CUMULATIVE REACTION PROBABILITY | CHLORINE ATOM | ELECTRON-TRANSFER REACTIONS
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 12/2012, Volume 3, Issue 24, pp. 3776 - 3780
The dynamics of a combustion reaction, namely, O(P-3) + CH4 -> OH + CH3, is investigated with an eight-dimensional quantum model that includes representatives... 
Kinetics and Dynamics | BEND EXCITATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BOND-SELECTED REACTION | REDUCED-DIMENSIONALITY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CHLORINE ATOM | CH4 | TREAT REACTIONS | ABSTRACTION | METHANE | THERMAL RATE CONSTANTS | DYNAMICS
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 01/2012, Volume 136, Issue 4, p. 044307
We report a high-quality, ab initio, full-dimensional global potential energy surface (PES) for the Cl(P-2, P-2(3/2)) + CH4 reaction, which describes both the... 
CHLORINE-ATOM REACTIONS | PROTON AFFINITY | PRODUCT STATE DISTRIBUTIONS | ORGANIC-MOLECULES | WAVE-FUNCTIONS | EXCITATIONS | METHANE | HARTREE-FOCK-LIMIT | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAUSSIAN-BASIS SETS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2016, Volume 145, Issue 13, p. 134302
The addition reactions of chlorine atom with isobutene (i-C4H8) in solid para-hydrogen (p-H2) were investigated with infrared (IR) absorption spectra. When a... 
MATRIX | ABSTRACTION | ETHYLENE | RESONANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | CHLORINE ATOM REACTION | PLUS PROPENE | EXCHANGE | CL+C3H6 | Infrared absorption | Hydrogen storage | Ultraviolet radiation | Absorption spectra | Infrared spectra | Chlorine
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2014, Volume 141, Issue 7, p. 074310
By exciting the rotational modes of vibrationally excited CHD3(nu(1) = 1, JK), the reactivity for the Cl + CHD3 -> HCl + CD3 reaction is observed enhanced by... 
VIBRATIONAL EXCITATIONS | CHEMICAL-REACTIONS | BIMOLECULAR REACTIONS | POTENTIAL-ENERGY SURFACE | WAVE-PACKET PROPAGATION | REACTION CROSS-SECTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | REACTION DYNAMICS | STRETCHING EXCITATION | CHLORINE ATOM | CL+CHD3(V=1) REACTION | Hydrogen bonds | Trajectories | Enlargement
Journal Article
SCIENCE, ISSN 0036-8075, 08/2012, Volume 337, Issue 6098, pp. 1066 - 1069
Bimolecular reactions in Earth's atmosphere are generally assumed to proceed between reactants whose internal quantum states are fully thermally relaxed. Here,... 
GASES | KINETICS | MULTIDISCIPLINARY SCIENCES | MASTER EQUATION | CHEMISTRY | RADICALS | REACTION DYNAMICS | CHLORINE ATOM | CHEMICAL-DYNAMICS | PHASE BIMOLECULAR REACTIONS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2014, Volume 140, Issue 9, p. 090901
Journal Article
Chemical Society Reviews, ISSN 0306-0012, 12/2017, Volume 46, Issue 24, pp. 7517 - 7547
Over the past ten years or so, great advances in our understanding of the dynamics of elementary (bimolecular) polyatomic reactions in the gas-phase have... 
MOLECULAR-BEAM | QUANTUM DYNAMICS | BIMOLECULAR REACTIONS | VIBRATIONAL-STATE CONTROL | INSERTION REACTION | BRANCHING RATIOS | ATOMIC OXYGEN | UNSATURATED-HYDROCARBONS | CHLORINE ATOM | CHEMISTRY, MULTIDISCIPLINARY | BEND-EXCITATION
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2014, Volume 118, Issue 11, pp. 2040 - 2055
The complex relationship of computed rate coefficients (k’s) with different ab initio/DFT and TST levels was studied. The MEPs, gradients, and Hessians of the... 
HYDROGEN ABSTRACTION | QUANTUM-CHEMISTRY | TEMPERATURE | REACTION PATHS | KINETICS | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TROPOSPHERE | CHLORINE ATOM | PROGRAM | METHYL ACETATE
Journal Article
Chemical Society (Great Britain). Chemical Society Reviews, ISSN 0306-0012, 01/2017, Volume 46, Issue 24, pp. 7517 - 7547
Over the past ten years or so, great advances in our understanding of the dynamics of elementary (bimolecular) polyatomic reactions in the gas-phase have... 
Potential energy | Methane | Molecular structure | Alkenes | Hydrocarbons | Ground state | Reaction products | Spectrometry | Adiabatic flow | Oxygen atoms | Multichannel | Ionization | Dynamics | Correlation analysis | Dienes | Synchrotron radiation | Alkynes
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 12/2013, Volume 117, Issue 50, pp. 13388 - 13398
involved in the first steps in the photochemistry initiated by ultraviolet (266-nm wavelength) excitation of solutions of 1,5-hexadiene, isoprene, and... 
CHLORINE-ATOM REACTIONS | ION-PAIR | KINETICS | UNSATURATED-HYDROCARBONS | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NATURAL RESONANCE THEORY | DYNAMICS | CHEMISTRY, PHYSICAL | PHOTOLYSIS | GAS-PHASE REACTIONS
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 10/2018, Volume 122, Issue 41, pp. 8143 - 8151
Mode-specific quasiclassical trajectory computations are performed for the F- + CH3I(v(k) = 0, 1) S(N)2 and proton-transfer reactions at nine different... 
4-DIMENSIONAL QUANTUM | COMPLEX | DOUBLE-INVERSION MECHANISM | EXCITATION | POTENTIAL-ENERGY SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | CHLORINE ATOM | SCATTERING | PHASE S(N)2 REACTION
Journal Article
by Li, J and Jiang, B and Guo, H
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 01/2013, Volume 135, Issue 3, pp. 982 - 985
The exothermic F + H2O -> HF + OH reaction has a decidedly "early" or "reactant-like" barrier. According to a naive interpretation of the Polanyi's rules,... 
CHEMICAL-REACTIONS | INFRARED CHEMILUMINESCENCE | BIMOLECULAR REACTIONS | METHANE | MODE | BOND-SELECTED REACTION | CHEMISTRY | REACTION-PATH | REACTION DYNAMICS | CHLORINE ATOM | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Chemosphere, ISSN 0045-6535, 04/2019, Volume 221, pp. 263 - 269
Reactions between chlorine and unsaturated esters in gas phase are examined in a slow-flow reaction tube inside the laboratory-built photoionization mass... 
TOF mass spectrometry | Ethyl acrylate | Methyl methacrylate | Synchrotron radiation | Chlorine atom | ATMOSPHERIC CHEMISTRY | DISSOCIATIVE PHOTOIONIZATION | MECHANISM | MASS-SPECTROMETRY | ENVIRONMENTAL SCIENCES | ABSTRACTION | CL ATOMS | KINETICS | Photoionization | Lasers | Force and energy | Radiation | Mass spectrometry | Investigations | Index Medicus
Journal Article