Energy transfer and dissociation in H2+H2: The role of internal energy of the collider

Mandy, M. E.

doi:10.1016/j.chemphys.2009.08.014

Cited by 4 publications

(5 citation statements)

References 12 publications

(21 reference statements)

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“…Alternatively, calculations of the (vibrationally) inelastic rate coefficients can be done using the quasiclassical trajectory (QCT) method. − The QCT method combines the use of classical mechanics, to treat the scattering process, with quantization of the reactants. Quantization is simulated by means of a “binning” procedure, which involves allocating the final states to discrete values of the corresponding quantum numbers.…”

Section: Methodsmentioning

confidence: 99%

“…173 Alternatively, calculations of the (vibrationally) inelastic rate coefficients can be done using quasi-classical trajectory (QCT) method. [174][175][176] The QCT method combines the use of classical mechanics, to treat the scattering process, but the quantization of the reactants is taken into account.…”

Section: Scattering Calculationsmentioning

confidence: 99%

“…Flower and co-workers have expended much effort to investigate the excitation of methanol (CH 3 OH) by He − ...…”

Section: Collisional Excitationmentioning

confidence: 99%

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Molecular Excitation in the Interstellar Medium: Recent Advances in Collisional, Radiative, and Chemical Processes

2013

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2. Collisional Excitation 8908 2.1. Methods 8909 2.1.1. Theory 8909 2.1.2. Potential Energy Surfaces 8909 2.1.3. Scattering Calculations 8910 2.1.4. Experiments 8911 2.2. H 2 , CO, and H 2 O Molecules as Benchmark Systems 8912 2.2.1. H 2 8912 2.2.2. CO 8913 2.2.3. H 2 O 8915 2.3. Other Recent Results 8916 2.3.1. CN/HCN/HNC 8916 2.3.2. CS/SiO/SiS/SO/SO 2 8918 2.3.3. NH 3 /NH 8919 2.3.4. O 2 /OH/NO 8920 2.3.5. C 2 /C 2 H/C 3 /C 4 /HC 3 N 8921 2.3.6. Complex Organic Molecules: H 2 CO/ HCOOCH 3 /CH 3 OH 8922 2.3.7. Cations: CH + /SiH + /HCO + /N 2 H + /HOCO + 8923 2.3.8. H 3 + 8924 2.3.9. Anions: CN − /C 2 H − 8924 2.4. Isotopologues 8925 3. Radiative and Chemical Excitation 8926 3.1. Radiative Effects 8926 3.2. Chemical Effects 8926 3.3. Examples 8927 3.3.1. H 2 8927 3.3.2. CO 8928 3.3.3. OH/H 2 O/H 3 O + 8928 3.3.4. CH + 8929 3.4. Role of the Cosmic Background Radiation Field 8929 3.4.1. CN Radical: A Probe of the Present Cosmic Background Radiation Field 8929 3.4.2. Higher Red Shifts 8929 4.

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Section: Methodsmentioning

confidence: 99%

Section: Scattering Calculationsmentioning

confidence: 99%

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Molecular Excitation in the Interstellar Medium: Recent Advances in Collisional, Radiative, and Chemical Processes

2013

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“…We should also mention that calculations of the reactive rate constants can be done using quasi-classical trajectory (QCT) method [64,65]. The QCT method combines the use of classical mechanics, to treat the scattering process, but the quantisation of the reactants is taken into account.…”

Section: Scattering Calculationsmentioning

confidence: 99%

Ortho–para-H₂conversion processes in astrophysical media

Lique

Honvault

Fauré

2014

International Reviews in Physical Chemistry

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“…We should also mentioned that calculations of the reactive rate constants can be done using quasi-classical trajectory (QCT) method [64,65]. The QCT method combines the use of classical mechanics, to treat the scattering process, but the quantization of the reactants is taken into account.…”

Section: B Scattering Calculationsmentioning

confidence: 99%

Ortho-para-H$_2$ conversion processes in astrophysical media

Lique¹,

Honvault²,

Fauré³

2014

Preprint

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We report in this review recent fully-quantum time-independent calculations of cross sections and rate constants for the gas phase ortho-to-para conversion of H 2 by H and H + . Such processes are of crucial interest and importance in various astrophysical environments. The investigated temperature ranges was 10−1500 K for H+H 2 and 10−100 K for H + +H 2 . Calculations were based on highly accurate H 3 and H + 3 global potential energy surfaces. Comparisons with previous calculations and with available measurements are presented and discussed. It is shown that the existence of a long-lived intermediate complex H + 3 in the (barrierless) H + +H 2 reaction give rise to a pronounced resonance structure and a statistical behaviour, in contrast to H+H 2 which proceeds through a barrier of ∼ 5000 K. In the cold interstellar medium (T ≤ 100 K), the ortho-to-para conversion is thus driven by proton exchange while above ∼300 K, the contribution of hydrogen atoms become significant or even dominant. Astrophysical applications are briefly discussed by comparing, in particular, the relative role of the conversion processes in the gas phase (via H, H + , H 2 and H + 3 ) and on the surface of dust particles. Perspectives concerning future calculations at higher temperatures are outlined.

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Energy transfer and dissociation in H2+H2: The role of internal energy of the collider

Cited by 4 publications

References 12 publications

Molecular Excitation in the Interstellar Medium: Recent Advances in Collisional, Radiative, and Chemical Processes

Molecular Excitation in the Interstellar Medium: Recent Advances in Collisional, Radiative, and Chemical Processes

Ortho–para-H₂conversion processes in astrophysical media

Ortho-para-H$_2$ conversion processes in astrophysical media

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Energy transfer and dissociation in H2+H2: The role of internal energy of the collider

Cited by 4 publications

References 12 publications

Molecular Excitation in the Interstellar Medium: Recent Advances in Collisional, Radiative, and Chemical Processes

Molecular Excitation in the Interstellar Medium: Recent Advances in Collisional, Radiative, and Chemical Processes

Ortho–para-H2conversion processes in astrophysical media

Ortho-para-H$_2$ conversion processes in astrophysical media

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Product

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Ortho–para-H₂conversion processes in astrophysical media