Vibrational and Rotational Gaussian Binning selections on QCT calculations for the OH + D2 → HOD((vHO’, vHOD’, vOD’), J’) + D reaction

Murillo, José Daniel Sierra

doi:10.1016/j.chemphys.2021.111351

Cited by 1 publication

(3 citation statements)

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“…Only on WSLFH analytical PES, because of its good behavior, better than a most recent PES, NN, as the author researched, OH + D2 (v = 0). 18,19 Nevertheless, results obtained in Ref. [17][18][19] for both surfaces (WSLFH and NN) had a great agreement with the experiments carried out with high-resolution molecular beam experiments, 5,6 better than when was used the standard Quasi-Classical Trajectory methodology (i.e., histogram binning).…”

Section: Methodsmentioning

confidence: 64%

“…As in preceding QCT-GB publications, 17,18,19 author uses in present article a similar strategy, then he gives a summary here. Between 175M and 80M trajectories are ran for each other initial conditions on the WSLFH PES: OH (vOH = 0; jOH = 2) and D2 (vD 2 = 0; jD 2 = 0, 2, 4, 6, 8).…”

Section: Ii1 Procedures To Generate Each Trajectorymentioning

confidence: 93%

“…Even more, when the vibro-rotational energy distributions are analyzed by a first Vibrational-GB (V-GB) selection and a second Rotational-GB (R-GB) selection. 18,19 The remainder article is organized as follows: Section II, describes the computational method. Section III, shows the results and discussion.…”

Section: Introductionmentioning

confidence: 99%

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Chemical laser based on polyatomic chemical reaction dynamics

Murillo

2022

XXIII International Symposium on High Power Laser Systems and Applications

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Large samples have been employed to obtain energy state distributions in products (translational, vibrational and rotational) for the OH (vOH = 0; jOH = 2) + D2 (vD2 = 0; jD2) gas phase reaction initial conditions. It uses Quasi-Classical Trajectory calculations and the Gaussian Binning methodology on Wu-Schatz-Lendvay-Fang-Harding potential energy surface. As the author has already observed in a previous works, depending on a first selection, Vibrational-Gaussian Binning, a second selection, Rotational-Gaussian Binning, it induces a variable preference for odd or even values in the Total Angular Momentum of the HOD product molecule. The increase of the rotational level, D2 (v = 0; j), induces a minor displacement of the distributions, P(J'), towards higher values of J' than when it increases the vibrational level, D2 (v ; j = 2). Nevertheless, causes more anisotropy in those distributions, P(J').

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