scholarly journals Publisher's Note: “Intermolecular potential energy surface and thermophysical properties of ethylene oxide” [J. Chem. Phys. 141, 164322 (2014)]

2014 ◽  
Vol 141 (18) ◽  
pp. 189902 ◽  
Author(s):  
Johann-Philipp Crusius ◽  
Robert Hellmann ◽  
Egon Hassel ◽  
Eckard Bich
Keyword(s):  
Ethylene Oxide ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Thermophysical Properties ◽  
Energy Surface ◽  
Chem Phys ◽  
Intermolecular Potential

Intermolecular potential energy surface and thermophysical properties of ethylene oxide

2014 ◽  
Vol 141 (16) ◽  
pp. 164322 ◽  
Author(s):  
Johann-Philipp Crusius ◽  
Robert Hellmann ◽  
Egon Hassel ◽  
Eckard Bich
Keyword(s):  
Ethylene Oxide ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Thermophysical Properties ◽  
Energy Surface ◽  
Intermolecular Potential

scholarly journals Intermolecular potential energy surface and thermophysical properties of the CH4–N2 system

2014 ◽  
Vol 141 (22) ◽  
pp. 224301 ◽  
Author(s):  
Robert Hellmann ◽  
Eckard Bich ◽  
Eckhard Vogel ◽  
Velisa Vesovic
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Thermophysical Properties ◽  
Energy Surface ◽  
Intermolecular Potential

Ab initio intermolecular potential energy surface for the CO2—N2 system and related thermophysical properties

2018 ◽  
Vol 148 (21) ◽  
pp. 214306 ◽  
Author(s):  
Johann-Philipp Crusius ◽  
Robert Hellmann ◽  
Juan Carlos Castro-Palacio ◽  
Velisa Vesovic
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Thermophysical Properties ◽  
Energy Surface ◽  
Intermolecular Potential

A quasi-classical trajectory study of the reagent initial rotation quantum state effect on the reaction He + T2+ → HeT+ + T using an improved ab initio potential energy surface

2012 ◽  
Vol 90 (2) ◽  
pp. 230-236 ◽  
Author(s):  
Ningjiu Zhao ◽  
Yufang Liu
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Number ◽  
Relative Velocity ◽  
Energy Surface ◽  
Rotational Quantum Number ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Positive Direction

In this work, we employed the quasi-classical trajectory (QCT) method to study the vector correlations and the influence of the reagent initial rotational quantum number j for the reaction He + T2+ (v = 0, j = 0–3) → HeT+ + T on a new potential energy surface (PES). The PES was improved by Aquilanti co-workers (Chem. Phys. Lett. 2009. 469: 26–30). The polarization-dependent differential cross sections (PDDCSs) and the distributions of P(θr), P([Formula: see text]r), and P(θr, [Formula: see text]r) are presented in this work. The plots of the PDDCSs provide us with abundant information about the distribution of the product angular momentum polarization. The P(θr) is used to describe the correlation between k (the relative velocity of the reagent) and j′ (the product rotational angular momentum). The distribution of dihedral angle P([Formula: see text]r) shows the k–k′–j′ (k′ refers to the relative velocity of the product) correlation. The PDDCS calculations illustrate that the product of this reaction is mainly backward scatter and it has the strongest polarization in the backward and sideways scattering directions. At the same time, the results of the P([Formula: see text]r) demonstrate that the product HeT+ tends to be oriented along the positive direction of the y axis and it tends to rotate right-handedly in planes parallel to the scattering plane. Moreover, the distribution of the P(θr) manifests that the product angular momentum is aligned along different directions relative to k. The direction of the product alignment may be perpendicular, opposite, or parallel to k. Moreover, our calculations are independent of the initial rotational quantum number.

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