Now showing items 1-10 of 22
Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction
(American Chemical Society, 2016)
In this work we apply multipath canonical variational transition state theory with small-tunneling corrections (MP-CVT/SCT) to the hydrogen abstraction reaction from ethanol by atomic hydrogen in aqueous solution at room ...
Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature
(Royal Society of Chemistry, 2016-07-22)
The kinetics of the reaction of methanol with hydroxyl radicals is revisited in light of the reported new kinetic data, measured in cold expansion beams. The rate constants exhibit an approximately 102-fold increase when ...
Zero-Point Tunneling Splittings in Compounds with Multiple Hydrogen Bonds Calculated by the Rainbow Instanton Method
(American Chemical Society, 2013-10-04)
Zero-point tunneling splittings are calculated, and the values are compared with the experimentally observed values for four compounds in which the splittings are due to multiple-proton transfer along hydrogen bonds. These ...
Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction
(American Chemical Society, 2014-01-02)
The hydrogen abstraction reaction of fluorine with ammonia represents a true chemical challenge because it is very fast, is followed by secondary abstraction reactions, which are also extremely fast, and presents an ...
Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures
(American Chemical Society, 2018-01-04)
The OH radical is the most important radical in combustion and in the atmosphere, and methanol is a fuel and antifreeze additive, model biofuel, and trace atmospheric constituent. These reagents are also present in ...
Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use To Assess More Approximate Methods
(American Chemical Society, 2017-06-30)
In this work we present the extended two-dimensional torsion (E2DT) method and use it to analyze the performance of several methods that incorporate torsional anharmonicity more approximately for calculating rotational–vibrational ...
Hindered rotor tunneling splittings: an application of the two-dimensional non-separable method to benzyl alcohol and two of its fluorine derivatives
(Royal Society of Chemistry, 2016-02-29)
In this work we present a novel application of the two-dimensional non-separable (2D-NS) method to the calculation of torsional tunneling splittings in systems with two hindered internal rotors. This method could be ...
Reply to the ‘Comment on “Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature”’ by D. Heard, R. Shannon, J. Gomez Martin, R. Caravan, M. Blitz, J. Plane, M. Antiñolo, M. Agundez, E. Jimenez, B. Ballesteros, A. Canosa, G. El Dib, J. Albaladejo and J. Cernicharo, Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04561A
(Royal Society of Chemistry, 2018-02-22)
In this Reply we answer the two main arguments raised in the Comment. The first argument is related to the binding energy of the methanol dimer and its influence on the dimerization rate constant. We show that the dimerization ...
Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals
(American Chemical Society, 2018-05-15)
The potential energy surface involved in the thermal decomposition of 1-propanol radicals was investigated in detail using automated codes (tsscds2018 and Q2DTor). From the predicted elementary reactions, a relevant reaction ...
Ab initio investigation of the H2O2 + F elementary reaction