Quasiclassical trajectory studies of the H+H2 reaction on an accurate potential‐energy surface. III. Comparison of rate constants and cross sections with experiment

1981 ◽  
Vol 75 (4) ◽  
pp. 1794-1803 ◽  
Author(s):  
Howard R. Mayne ◽  
J. Peter Toennies
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Rate Constants ◽  
Energy Surface

scholarly journals The F + HD reaction: cross sections and rate constants on an ab initio potential energy surface

1996 ◽  
Vol 262 (3-4) ◽  
pp. 175-182 ◽  
Author(s):  
F.J. Aoiz ◽  
L. Bañares ◽  
V.J. Herrero ◽  
V.Sáez Rábanos ◽  
K. Stark ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Cross Sections ◽  
Rate Constants ◽  
Energy Surface ◽  
Reaction Cross ◽  
Reaction Cross Sections

SEVEN-DIMENSIONAL QUANTUM DYNAMICS STUDY OF THE H2 + NH2 → H + NH3 REACTION ON AN INTERPOLATED POTENTIAL ENERGY SURFACE

2013 ◽  
Vol 12 (06) ◽  
pp. 1350054 ◽  
Author(s):  
YANG YANG ◽  
RUI LIU ◽  
RENZHUO WAN ◽  
MINGHUI YANG
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Cross Sections ◽  
Rate Constants ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Dimensional Model ◽  
Initial State ◽  
Wave Packet Dynamics

Initial-state-selected time-dependent wave packet dynamics studies have been performed for the H 2 + NH 2 → H + NH 3 reaction with a seven-dimensional model on a new interpolated ab initio potential energy surface (PES). The PES is constructed using modified Shepard interpolation Scheme and contains 1967 data points with ab initio calculations carried out on UCCSD(T)/aug-cc-pVTZ level. In the seven-dimensional model, NH 2 group keeps C2v symmetry and two NH bonds are fixed at their equilibrium values. The total reaction probabilities are calculated when (1) the two reactants are initially at their ground states; (2) NH 2 bending mode is excited, and (3) H 2 is on its first vibrational excited state. The integral cross sections are also reported for these initial states with centrifugal-sudden approximation. Thermal rate constants are calculated for the temperature range of 200–2000 K and compared with the previous calculated values and available experimental data. Good agreements between theory and experiments for the rate constants at intermediate temperature are achieved on this PES.

Rotational de-excitations of C3H+ (1Σ+) by collision with He: new ab initio potential energy surface and scattering calculations

2020 ◽  
Vol 494 (4) ◽  
pp. 5675-5681 ◽  
Author(s):  
Sanchit Chhabra ◽  
T J Dhilip Kumar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Cross Sections ◽  
Energy Surface ◽  
Molecular Ions ◽  
Basis Set ◽  
Rate Coefficients ◽  
Close Coupling ◽  
Collisional Rate Coefficients

ABSTRACT Molecular ions play an important role in the astrochemistry of interstellar and circumstellar media. C3H+ has been identified in the interstellar medium recently. A new potential energy surface of the C3H+–He van der Waals complex is computed using the ab initio explicitly correlated coupled cluster with the single, double and perturbative triple excitation [CCSD(T)-F12] method and the augmented correlation consistent polarized valence triple zeta (aug-cc-pVTZ) basis set. The potential presents a well of 174.6 cm−1 in linear geometry towards the H end. Calculations of pure rotational excitation cross-sections of C3H+ by He are carried out using the exact quantum mechanical close-coupling approach. Cross-sections for transitions among the rotational levels of C3H+ are computed for energies up to 600 cm−1. The cross-sections are used to obtain the collisional rate coefficients for temperatures T ≤ 100 K. Along with laboratory experiments, the results obtained in this work may be very useful for astrophysical applications to understand hydrocarbon chemistry.

Investigation of rotational state-changing collisions of C2N− ions with helium

2019 ◽  
Vol 15 (S350) ◽  
pp. 443-444
Author(s):  
Jan Franz ◽  
Francesco Antonio Gianturco
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Inelastic Collisions ◽  
Atomic Gases ◽  
Molecular Anion ◽  
Helium Atoms ◽  
Molecular Anions

AbstractThe cross sections for rotational inelastic collisions between atoms and a molecular anion can be very large, if the anion has a dipole moment. This makes molecular anions very efficient in cooling atomic gases. We address rotational inelastic collisions of Helium atoms with the molecular anion C2N–. Here we present preliminary calculations of the potential energy surface.

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