Quasiclassical trajectory study of energy relaxation process in collision of highly vibrationally excited O2 and ground-state N2

Ohkubo, Yasuhiro; Kawano, Akio; Orimoto, Miho; Takahashi, Osamu; Yamasaki, Katsuyoshi

doi:10.1016/j.cplett.2013.12.004

Cited by 1 publication

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“…Then the large mass of computed ab initio potential energy values are globally fitted using a permutationally invariant polynomial in either bond or der variables [20][21][22] or polynomials in mixed exponentialgaussian variables 6,23 or using a local moving least squares interpolating functions. 24,25 This method makes internally consistent the for mulation of two, three and four body components of the interac tion and has the advantage of providing a valid description of the collision induced fragmentation of the involved molecules. 6,26 In the progress of our studies aimed at characterizing the non reactive diatomdiatom behaviour of O 2 + N 2 collisions, we first started using an older semiempirical PES (GB1) 27 , and we moved later to the more recently formulated semiempirical PESs MF1 and MF2.…”

Section: Introductionmentioning

confidence: 99%

The role of the long-range tail of the potential in O₂ + N₂ collisional inelastic vibrational energy transfers

Garcı́a

Pirani

Laganá

et al. 2017

Phys. Chem. Chem. Phys.

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In the study of non-reactive energy transfer between O and N molecules bearing different vibrationally excited states we have faced the problem of selecting a proper formulation of the interaction. To this end we have compared the values of the related observables computed either on a potential energy surface globally fitted to very large ab initio potential energy values [Varga et al., J. Chem. Phys., 2016, 144, 024310] or on two more traditional ones formulated as a combination of an intra- and inter-molecular model component of the interaction (and based on a different combined use of experimental and ab initio information) [Garcia et al., J. Phys. Chem. A, 2016, 120, 5208] in order to enforce an appropriate modelling of the long-range tail of the potential, crucial for the description of inelastic vibrational energy transfer. A detailed graphical analysis of the potential plus a quantitative analysis of the computed opacity functions, of the state-to-state rate coefficients, of the second virial coefficient and of the integral non-reactive cross section allowed us to conclude that the model formulation of the interaction has to be preferred for non-reactive studies of the O + N energy transfer processes in thermal and subthermal regimes.

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Section: Introductionmentioning

confidence: 99%

The role of the long-range tail of the potential in O₂ + N₂ collisional inelastic vibrational energy transfers

Garcı́a

Pirani

Laganá

et al. 2017

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

Quasiclassical trajectory study of energy relaxation process in collision of highly vibrationally excited O2 and ground-state N2

Cited by 1 publication

References 26 publications

The role of the long-range tail of the potential in O₂ + N₂ collisional inelastic vibrational energy transfers

The role of the long-range tail of the potential in O₂ + N₂ collisional inelastic vibrational energy transfers

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Quasiclassical trajectory study of energy relaxation process in collision of highly vibrationally excited O2 and ground-state N2

Cited by 1 publication

References 26 publications

The role of the long-range tail of the potential in O2 + N2 collisional inelastic vibrational energy transfers

The role of the long-range tail of the potential in O2 + N2 collisional inelastic vibrational energy transfers

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The role of the long-range tail of the potential in O₂ + N₂ collisional inelastic vibrational energy transfers

The role of the long-range tail of the potential in O₂ + N₂ collisional inelastic vibrational energy transfers