Proton–H2scattering on anabinitioCI potential energy surface. II. Combined vibrational–rotational excitation at 4.67 and 6 eV

1980 ◽  
Vol 72 (7) ◽  
pp. 3916-3922 ◽  
Author(s):  
Reinhard Schinke
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Rotational Excitation

Modelling the emission of HNCO towards IRAS16293-2422 using a new set of collisional coefficients

2017 ◽  
Vol 13 (S332) ◽  
pp. 435-439
Author(s):  
A. Hernández-Gómez ◽  
E. Sahnoun ◽  
E. Caux ◽  
L. Wiesenfeld ◽  
L. Loinard ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Isocyanic Acid ◽  
Rotational Excitation ◽  
Simple Molecule ◽  
Prebiotic Molecule ◽  
Low Mass

AbstractIsocyanic acid (HNCO) is a simple molecule containing the four main atoms essential for life and can be considered as a prebiotic molecule. To model the HNCO emission in the IRAS16293-2422 class 0 low-mass protostar, we used a new set of HNCO collisional coefficients with ortho-H2and para-H2, computed from a set of rotational excitation quenching rates between HNCO and H2based on a novel potential energy surface for the rigid molecules interactions. We present here the HNCO Potential Energy Surface used to compute this new set of collisional coefficients and the result of the IRAS16293-2422 HNCO spectrum modelling using them.

scholarly journals A five-dimensional potential-energy surface for the rotational excitation of SO2 by H2 at low temperatures

2009 ◽  
Vol 131 (1) ◽  
pp. 014305 ◽  
Author(s):  
A. Spielfiedel ◽  
M.-L. Senent ◽  
F. Dayou ◽  
C. Balança ◽  
L. Cressiot-Vincent ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Low Temperatures ◽  
Energy Surface ◽  
Rotational Excitation

Stereodynamics investigation of F + HO → HF + O(1D) on the ground singlet potential energy surface by means of the quasi-classical trajectory method

2014 ◽  
Vol 92 (3) ◽  
pp. 250-256 ◽  
Author(s):  
Dan Zhao ◽  
Xiaohu He ◽  
Wei Guo
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Collision Energy ◽  
Energy Surface ◽  
Vibrational Excitation ◽  
Classical Trajectory ◽  
Rotational Excitation ◽  
Title Reaction ◽  
Trajectory Method

The stereodynamics calculation of F + HO → HF + O(1D) was carried out using the quasi-classical trajectory method on the 11A′ potential energy surface provided by Gomez-Carrasco et al. (Chem. Phys. Lett. 2007, 435, 188). The effect of the collision energy, isotopic substitution, and different initial ro-vibrational states on the reaction is discussed. It is found that for the initial ground state of HO (v = 0, j = 0), the degree of the forward scattering and the product polarizations remarkably change as the collision energy varies. Isotopic effect leads to the increase of alignment and decrease of orientation of product rotational angular momentum. Moreover, the P(θr) distribution and P(φr) distribution change noticeably by varying the initial vibrational number. The initial vibrational excitation plays a more important role in the enhancement of alignment and orientation distribution of j′ for the title reaction. Although the influence of the initial rotational excitation effect on the aligned and oriented distribution of product is not stronger than that of the initial vibrational excitation effect, the initial rotational excitation makes the alignment of the product rotational angular momentum decrease to some extent. The probabilities show that the reactivity of the title reaction strongly depends on the initial vibrational state.

Rotational excitation of HNCO by He: potential energy surface, collisional cross-sections and rate coefficients

2017 ◽  
Vol 471 (1) ◽  
pp. 80-88 ◽  
Author(s):  
E. Sahnoun ◽  
Y. Ajili ◽  
K. Hammami ◽  
N.-E. Jaidane ◽  
M. Mogren Al Mogren ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Rate Coefficients ◽  
Rotational Excitation

scholarly journals Rotational excitation of C2(X1Σg+) by para- and ortho-H2

RSC Advances ◽  
2020 ◽  
Vol 10 (14) ◽  
pp. 8580-8585 ◽  
Author(s):  
Faouzi Najar ◽  
Yulia Kalugina
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Van Der Waals ◽  
Rotational Excitation

A new four dimensional (4D) potential energy surface for the C2(X1Σg+)–H2 van der Waals system is generated.

scholarly journals Quasi-Classical Trajectory Study of the CN + NH3 Reaction Based on a Global Potential Energy Surface

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 994
Author(s):  
Joaquin Espinosa-Garcia ◽  
Cipriano Rangel ◽  
Moises Garcia-Chamorro ◽  
Jose C. Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Theoretical Studies ◽  
Rotational Excitation ◽  
Title Reaction ◽  
Deep Wells ◽  
Kinetics And Dynamics

Based on a combination of valence-bond and molecular mechanics functions which were fitted to high-level ab initio calculations, we constructed an analytical full-dimensional potential energy surface, named PES-2020, for the hydrogen abstraction title reaction for the first time. This surface is symmetrical with respect to the permutation of the three hydrogens in ammonia, it presents numerical gradients and it improves the description presented by previous theoretical studies. In order to analyze its quality and accuracy, stringent tests were performed, exhaustive kinetics and dynamics studies were carried out using quasi-classical trajectory calculations, and the results were compared with the available experimental evidence. Firstly, the properties (geometry, vibrational frequency and energy) of all stationary points were found to reasonably reproduce the ab initio information used as input; due to the complicated topology with deep wells in the entrance and exit channels and a “submerged” transition state, the description of the intermediate complexes was poorer, although it was adequate to reasonably simulate the kinetics and dynamics of the title reaction. Secondly, in the kinetics study, the rate constants simulated the experimental data in the wide temperature range of 25–700 K, improving the description presented by previous theoretical studies. In addition, while previous studies failed in the description of the kinetic isotope effects, our results reproduced the experimental information. Finally, in the dynamics study, we analyzed the role of the vibrational and rotational excitation of the CN(v,j) reactant and product angular scattering distribution. We found that vibrational excitation by one quantum slightly increased reactivity, thus reproducing the only experimental measurement, while rotational excitation strongly decreased reactivity. The scattering distribution presented a forward-backward shape, associated with the presence of deep wells along the reaction path. These last two findings await experimental confirmation.

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