State-to-state differential and relative integral cross sections for rotationally inelastic scattering of H2O by hydrogen

Yang, Chung-Hsin; Sarma, G.; Parker, David H.; Meulen, J. J. ter; Wiesenfeld, Laurent

doi:10.1063/1.3589360

Cited by 41 publications

(53 citation statements)

References 35 publications

(62 reference statements)

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“…Prior determinations of DCSs for rotationally inelastic scattering were reported, for example, for H2O collisions with He 11-12 and H2, 13 OH radical with Ar and He, 14 HCl with various colliders, 15 and NO with Ar and He. [16][17][18][19][20] Recently, the inelastic scattering dynamics of methyl radical with He, 21 H2 and D2, 22 and Ar 23 were examined using crossed molecular beam methods in combination with velocity map imaging (VMI …”

Section: Introductionmentioning

confidence: 99%

Rotationally Inelastic Scattering of Quantum-State-Selected ND₃with Ar

et al. 2015

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Section: Introductionmentioning

confidence: 99%

Rotationally Inelastic Scattering of Quantum-State-Selected ND₃with Ar

et al. 2015

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“…We also studied one case when the rotational energy released by one collision partner is absorbed by rotation of the other partner, the so-called quasi-resonant energy transfer between two molecules. Among the molecules we studied there were such important as H2O, 2,16,17,19,38 and such large as HCOOCH3 which, to our best knowledge, is the most complicated system ever considered for the inelastic scattering calculations. 12 In all cases we compared our MQCT results against results of the fullquantum calculations carried out with MOLSCAT 64 or Hibridon.…”

Section: Introductionmentioning

confidence: 99%

“…[16][17][18] Finally, very detailed information about the process may be needed, such as differential over scattering angle cross section for state-to-state transition. 19,20 If several of these complications have to be tackled simultaneously, the inelastic scattering process does not look simple anymore.…”

Section: Introductionmentioning

confidence: 99%

Recent Advances in Development and Applications of the Mixed Quantum/Classical Theory for Inelastic Scattering

Babikov

Семенов

2015

J. Phys. Chem. A

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A mixed quantum/classical approach to inelastic scattering (MQCT) is developed in which the relative motion of two collision partners is treated classically, and the rotational and vibrational motion of each molecule is treated quantum mechanically. The cases of molecule + atom and molecule + molecule are considered including diatomics, symmetric-top rotors, and asymmetric-top rotor molecules. Phase information is taken into consideration, permitting calculations of elastic and inelastic, total and differential cross sections for excitation and quenching. The method is numerically efficient and intrinsically parallel. The scaling law of MQCT is favorable, which enables calculations at high collision energies and for complicated molecules. Benchmark studies are carried out for several quite different molecular systems (N2 + Na, H2 + He, CO + He, CH3 + He, H2O + He, HCOOCH3 + He, and H2 + N2) in a broad range of collision energies, which demonstrates that MQCT is a viable approach to inelastic scattering. At higher collision energies it can confidently replace the computationally expensive full-quantum calculations. At low collision energies and for low-mass systems results of MQCT are less accurate but are still reasonable. A proposal is made for blending MQCT calculations at higher energies with full-quantum calculations at low energies.

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“…13 These calculations are not trivial, [14][15][16][17][18][19][20] but recently a significant progress has been achieved in the rotational quenching of H 2 O by H 2 . [21][22][23][24][25] Another outstanding example of such calculations is rotational quenching of methyl formate, HCOOCH 3 (astrophysically relevant small organic molecule, SOM) by He with collision energy E < 30 cm −1 . 26 One should admit, however, that quantum mechanics, indispensable (and affordable) at low temperatures and for the low-mass collision partners, becomes prohibitively demanding at higher temperatures and/or for larger molecules and quenchers.…”

Section: Introductionmentioning

confidence: 99%

Mixed quantum/classical theory of rotationally and vibrationally inelastic scattering in space-fixed and body-fixed reference frames

Семенов

Babikov

2013

The Journal of Chemical Physics

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We formulated the mixed quantum/classical theory for rotationally and vibrationally inelastic scattering process in the diatomic molecule + atom system. Two versions of theory are presented, first in the space-fixed and second in the body-fixed reference frame. First version is easy to derive and the resultant equations of motion are transparent, but the state-to-state transition matrix is complexvalued and dense. Such calculations may be computationally demanding for heavier molecules and/or higher temperatures, when the number of accessible channels becomes large. In contrast, the second version of theory requires some tedious derivations and the final equations of motion are rather complicated (not particularly intuitive). However, the state-to-state transitions are driven by realvalued sparse matrixes of much smaller size. Thus, this formulation is the method of choice from the computational point of view, while the space-fixed formulation can serve as a test of the bodyfixed equations of motion, and the code. Rigorous numerical tests were carried out for a model system to ensure that all equations, matrixes, and computer codes in both formulations are correct.

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State-to-state differential and relative integral cross sections for rotationally inelastic scattering of H2O by hydrogen

Abstract: Abstract:State-to-state differential cross sections (DCSs) for rotationally inelastic scattering of H 2 O by

Cited by 41 publications

References 35 publications

Rotationally Inelastic Scattering of Quantum-State-Selected ND₃with Ar

Rotationally Inelastic Scattering of Quantum-State-Selected ND₃with Ar

Recent Advances in Development and Applications of the Mixed Quantum/Classical Theory for Inelastic Scattering

Mixed quantum/classical theory of rotationally and vibrationally inelastic scattering in space-fixed and body-fixed reference frames

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State-to-state differential and relative integral cross sections for rotationally inelastic scattering of H2O by hydrogen

Abstract: Abstract:State-to-state differential cross sections (DCSs) for rotationally inelastic scattering of H 2 O by

Cited by 41 publications

References 35 publications

Rotationally Inelastic Scattering of Quantum-State-Selected ND3with Ar

Rotationally Inelastic Scattering of Quantum-State-Selected ND3with Ar

Recent Advances in Development and Applications of the Mixed Quantum/Classical Theory for Inelastic Scattering

Mixed quantum/classical theory of rotationally and vibrationally inelastic scattering in space-fixed and body-fixed reference frames

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Rotationally Inelastic Scattering of Quantum-State-Selected ND₃with Ar

Rotationally Inelastic Scattering of Quantum-State-Selected ND₃with Ar