# Quasi-classical trajectory study of the O(1D) + HF reaction dynamics on 11Aâ€² potential energy surface

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- An improved potential energy surface for F+H2â†’HF+H and H+Hâ€²Fâ†’HF+Hâ€². Brown, Franklin B.; Steckler, Rozeanne; Schwenke, David W.; Truhlar, Donald G.; Garrett, Bruce C. // Journal of Chemical Physics;1/1/1985, Vol. 82 Issue 1, p188
We present an improved analytic potential energy surface for the F+H2â†’FH+H and H+FHâ€²â†’HF+Hâ€² reactions. The final surface is obtained in two stages. First we create a surface, called No. 4, which is based in the Fâ€“Hâ€“H barrier region on a previous partly...

- Adiabatic channel potential curves for two linear dipole rotors. I. Classification of states and numerical calculations for identical rotors. Maergoiz, A. I.; Nikitin, E. E.; Troe, J. // Journal of Chemical Physics;10/1/1991, Vol. 95 Issue 7, p5117
Adiabatic channel potential curves for a system of two linear dipole rotors are discussed. A general classification of states is given and a numerical procedure for calculating eigenvalues as a function of interrotor distance is formulated, both in a limited and extended basis set. A system of...

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We report quasiclassical trajectory calculations for the bimolecular reaction 18O(3P) + NO2 on the recent potential energy surfaces of the ground (D0) and first excited (D1) states of NO3 [B. Fu, J. M. Bowman, H. Xiao, S. Maeda, and K. Morokuma, J. Chem. Theory. Comput. 9, 893 (2013)]. The...

- Theoretical study of the complex reaction of O(P) with trans-2-butene. Messaoudi, Boulanouar; Mekelleche, Sidi; Alvarez-Idaboy, J.; Mora-Diez, Nelaine // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Jun2013, Vol. 132 Issue 6, p1
The complex potential energy surface for the reaction of triplet oxygen atom, O(P), with trans-2-butene is investigated at the MP2, PMP2, CCSD(T), CBS-4M and CBS-QB3 levels of theory. Both the O-addition and the two H-abstraction channels are thoroughly investigated. As expected, the...

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A comparison is presented of uncontracted multireference singles and doubles configuration interaction (MRCI) and internally contracted MRCI potential energy surfaces for the reaction $${\text{H}}\left( {^{2} {\text{S}}} \right) + {\text{O}}_{2} \left( {^{3} \sum\nolimits_{g}^{ - } {} } \right)...

- Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH[sub 4]â†’HCl+CH[sub 3]. Corchado, J. C.; Truhlar, D. G.; Espinosa-García, J. // Journal of Chemical Physics;6/1/2000, Vol. 112 Issue 21, p9375
A new potential energy surface is reported for the gas-phase reaction Cl+CH[sub 4]â†’HCl+CH[sub 3]. It is based on the analytical function of Jordan and Gilbert for the analog reaction H+CH[sub 4]â†’H[sub 2]+CH[sub 3], and it is calibrated by using the experimental thermal rate...

- Interpolated variational transition-state theory: Practical methods for estimating variational transition-state properties and tunneling contributions to chemical reaction rates from electronic structure calculations. Gonzalez-Lafont, Angels; Truong, Thanh N.; Truhlar, Donald G. // Journal of Chemical Physics;12/15/1991, Vol. 95 Issue 12, p8875
In many cases, variational transition states for a chemical reaction are significantly displaced from a saddle point because of zero-point and entropic effects that depend on the reaction coordinate. Such displacements are often controlled by the competition between the potential energy along...

- Potential energy surfaces for the Al+O[sub 2] reaction. Pak, Michael V.; Gordon, Mark S. // Journal of Chemical Physics;3/8/2003, Vol. 118 Issue 10, p4471
We present a systematic multiconfigurational study of the lowest two doublet potential energy surfaces of atomic aluminum with molecular oxygen. The most likely products, AlO and AlO[SUB2], are expected to figure prominently in subsequent reactions to form Al[SUB2]O[SUB3]. The main reaction...

- Newton trajectories for finding stationary points on molecular potential energy surfaces. Liu, Yuli; Burger, Steven; Ayers, Paul // Journal of Mathematical Chemistry;Oct2011, Vol. 49 Issue 9, p1915
We present a new algorithm for computing Newton trajectories based on the Quadratic String Method (QSM) and explain how this can be used to find key stationary points on the molecular potential energy surface (PES). This method starts by using the intersections of Newton trajectories to locate...