Erratum: The microwave spectrum of CH2DOH (improved potential energy coefficients) [J. Chem. Phys. 73, 1127 (1980)]

1984 ◽  
Vol 81 (2) ◽  
pp. 1054-1054 ◽  
Author(s):  
C. Richard Quade ◽  
R. D. Suenram
Keyword(s):  
Potential Energy ◽  
Chem Phys ◽  
Microwave Spectrum

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.

scholarly journals Correction: Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

2019 ◽  
Vol 21 (15) ◽  
pp. 8179-8179
Author(s):  
Linyao Zhang ◽  
Donald G. Truhlar ◽  
Shaozeng Sun
Keyword(s):  
Potential Energy ◽  
Electronic Spectrum ◽  
Potential Energy Surfaces ◽  
Chem Phys ◽  
Energy Surfaces ◽  
Phys Chem Chem Phys

Correction for ‘Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol’ by Linyao Zhang et al., Phys. Chem. Chem. Phys., 2018, 20, 28144–28154.

Potential energy curve of N2 revisited

2011 ◽  
Vol 76 (4) ◽  
pp. 327-341 ◽  
Author(s):  
Vladimír Špirko ◽  
Xiangzhu Li ◽  
Josef Paldus
Keyword(s):  
Potential Energy ◽  
Chem Phys ◽  
Nitrogen Molecule ◽  
Basis Set ◽  
Basis Sets ◽  
Energy Curve ◽  
Vibrational Levels ◽  
Complete Basis Set ◽  
State Potential ◽  
Excellent Description

Recently generated ground state potential energy curves (PECs) for the nitrogen molecule, as obtained with the reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR-CCSD), and its version corrected for the secondary triples RMR-CCSD(T), using cc-pVXZ basis sets with X = D, T, and Q, as well as the extrapolated complete basis set (cbs) limit (X. Li and J. Paldus: J. Chem. Phys. 2008, 129, 054104), are compared with both the highly accurate theoretical configuration interaction PEC of Gdanitz (Chem. Phys. Lett. 1998, 283, 253) and analytic PECs obtained by fitting an extensive set of experimental data (R. J. Le Roy et al.: J. Chem. Phys. 2006, 125, 164310). These results are analyzed using a morphing procedure based on the reduced potential curve (RPC) method of Jenč. It is found that an RPC fit of both theoretical potentials can be achieved with only a few parameters. The RMR PECs are found to provide an excellent description of experimentally available vibrational levels, but significantly deviate from those of Gdanitz’s PEC for highly stretched geometries, yet still do provide a qualitatively correct PECs that lie within the region delimited by Le Roy’s analytical PECs.

Rate coefficients for rotationally inelastic collisions of CO with H2

2001 ◽  
Vol 79 (2-3) ◽  
pp. 589-595 ◽  
Author(s):  
M Mengel ◽  
F C De Lucia ◽  
E Herbst
Keyword(s):  
Potential Energy ◽  
Energy Surface ◽  
Potential Surface ◽  
Chem Phys ◽  
Inelastic Collisions ◽  
Rate Coefficients ◽  
Quantum Scattering ◽  
Collision System ◽  
Pressure Broadening ◽  
Experimental Pressure

We have performed quantum-scattering calculations to determine inelastic rate coefficients of the astrophysically important collision system CO–H2. We have used a modified version of the most recent potential-energy surface by Jankowski and Szalewicz (J. Chem. Phys. 108, 3554 (1998)), which has been proven to be superior to a previous potential surface by comparison with experimental pressure broadening data. In contrast to previous studies we find that inelastic rates with Δ J = 2 for CO are smaller than those with Δ J = 1. PACS No.: 34.50Ez

Sign in / Sign up

Export Citation Format

Share Document