The dynamics of the H2+CO+ reaction on an interpolated potential energy surface

Ramazani, Shapour; Frankcombe, Terry J.; Andersson, Stefan; Collins, Michael A.

doi:10.1063/1.3156805

Cited by 18 publications

(15 citation statements)

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“…As shown in Figure 12, the average final angular momentum reduces with increasing impact parameter. This trend is in good agreement with the reported results by Ramazani et al 63 for inelastic collision investigation.…”

Section: ■ Results and Discussionsupporting

confidence: 93%

A Theoretical Study on the Dynamics of the Reaction of CH Radicals with Water

Mazarei

Mousavipour

2017

J. Phys. Chem. A

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Quasi-classical trajectory (QCT) and RRKM-SSA calculations are carried out to gain insight into the dynamics of the title reaction. The barrier-less initiation step in this system is governed by the capture probability in the entrance channel to form an energized adduct once the centrifugal barrier is surmounted. The dynamics of the title reaction on its lowest doublet electronic state is studied at the DFT level of MPWB1K/6-31++g(2df,2p). An iteratively modified Shepard interpolation technique implemented in the GROW program suite was used to construct a global potential energy surface for the title reaction. The total and individual cross sections for the main products and corresponding reaction probabilities as a function of initial collision energy ranging from 0.4 kJ mol to 52.5 kJ mol are calculated. These data are used to calculate the total rate constant for the title reaction by means of collision theory. Our calculated QCT rate constant is compared with the calculated rate constant from RRKM-SSA method at the CCSD(T)/Aug-cc-pVTZ//MP2/6-31++g(2df,2p) level. The energy partitioning for the main products CHO + H and HCOH + H and also for the reactants after nonreactive collisions as a function of initial collision energy are discussed.

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Section: ■ Results and Discussionsupporting

confidence: 93%

A Theoretical Study on the Dynamics of the Reaction of CH Radicals with Water

Mazarei

Mousavipour

2017

J. Phys. Chem. A

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“…To study the dynamics of a reaction, a large number of molecular configurations in PES is also needed. Collins introduced a method (Growing program) to construct molecular PES with classical trajectory simulations . The Grow methodology was developed PES by a modified Shepard interpolation method.…”

Section: Methodsmentioning

confidence: 99%

Dynamic and Kinetic Parameters and Energy Exchanges of Particles in Reaction of NH + OH and Deuterated Analogues on an Interpolated Potential Energy Surface

Sharafdini

Ramazani

2020

ChemistrySelect

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In this research, we reported an interpolated potential energy surface (PES) from ab initio electronic energy of molecular fragments for NH + OH reaction and isotopic substitution. Classical trajectory simulations were performed on this surface to determine reaction probabilities and reaction cross sections in various channels. Also, reaction probability and reaction cross section as a function of the translation energy of fragments were shown. For inelastic collision, the conversion of kinetic energy of particles into internal energy or kinetic energy of another particle was studied. The effect of the impact parameter and relative translational energy of particles on the deflection angle was also investigated. Nonlinear least squares fitting was applied to compute rate constants expressions and these were computed as a function of the cross section. Deuterium was used instead of the hydrogen atom to investigate the effect of the mass of the target molecule and incident molecule on the cross section, reaction probability, scattering angle, and reaction rate.

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“…Indeed, the interaction of charged molecules with He is expected to be generally different from the one with H 2 (i.e. possible presence of reactive channels Ramazani et al 2009), and one could anticipate that at the opposite of what has been found for neutral species (Wernli et al 2006; Lique et al 2008; Dumouchel, Faure & Lique 2010; Dumouchel, Kłos & Lique 2011), rate coefficients of anions with He may not be an estimate of the one with H 2 .…”

Section: Introductionmentioning

confidence: 96%

First rate coefficients for an interstellar anion: application to the CN−-H2 collisional system

Kłos

Lique

2011

Monthly Notices of the Royal Astronomical Society

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Recently, several molecular anions have been detected in the interstellar medium. Accurate modelling of their microwave emission spectra requires the calculation of rates for rotational excitations by collisions with the most abundant species. We report the first collisional data for an interstellar anion, the rate coefficients for the rotational excitation of CN − by H 2 . State-to-state rate coefficients between the 11 lowest rotational levels of CN − were calculated for temperatures ranging from 5 to 100 K. Collisions with para-and ortho-H 2 are taken into account. The CN − rate coefficients are compared with those of the neutral CO molecule, and, as expected, it is found that the rate coefficients for the anion are significantly larger than those of the neutral species. The new set of rate coefficients will help significantly in the interpretation of the CN − emission lines observed with current and future telescopes, and enable this molecule to become a powerful astrophysical tool.

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The dynamics of the H2+CO+ reaction on an interpolated potential energy surface

Cited by 18 publications

References 50 publications

A Theoretical Study on the Dynamics of the Reaction of CH Radicals with Water

A Theoretical Study on the Dynamics of the Reaction of CH Radicals with Water

Dynamic and Kinetic Parameters and Energy Exchanges of Particles in Reaction of NH + OH and Deuterated Analogues on an Interpolated Potential Energy Surface

First rate coefficients for an interstellar anion: application to the CN−-H2 collisional system

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