Coupled channel distorted wave calculations for the three‐dimensional H+H2 reaction
GC Schatz, LM Hubbard, PS Dardi… - The Journal of chemical …, 1984 - pubs.aip.org
A method for determining cross sections and other dynamical information based on the use
of accurate coupled channel nonreactive wave functions in an evaluation of the distorted …
of accurate coupled channel nonreactive wave functions in an evaluation of the distorted …
Propagation method for the solution of the arrangement‐channel coupling equations for reactive scattering in three dimensions
DW Schwenke, DG Truhlar, DJ Kouri - The Journal of chemical physics, 1987 - pubs.aip.org
We present a new methodology for solving the three‐dimensional reactive scattering
problem. It is based upon a convenient choice of coordinates with the arrangement channels …
problem. It is based upon a convenient choice of coordinates with the arrangement channels …
Theory of phonon inelastic atom–surface scattering. I. Quantum mechanical treatment of collision dynamics
BH Choi, RT Poe - The Journal of chemical physics, 1985 - pubs.aip.org
We present a systematic formulation of the atom–surface scattering dynamics which
includes the vibrational states of the atoms in the solid (phonons). The properties of the total …
includes the vibrational states of the atoms in the solid (phonons). The properties of the total …
Quantum mechanical reactive scattering via exchange kernels: Infinite order exchange on a grid
PS Dardi, S Shi, WH Miller - The Journal of chemical physics, 1985 - pubs.aip.org
A general methodology is described for carrying out quantum mechanical reactive scattering
calculations. The approach is based on Miller's [J. Chem. Phys. 5 0, 407 (1969)] formulation …
calculations. The approach is based on Miller's [J. Chem. Phys. 5 0, 407 (1969)] formulation …
Three‐dimensional quantum mechanical studies of D+ H2→ HD+ H reactive scattering. IV. Cross sections and rate constants with rotationally excited target molecules
JC Sun, BH Choi, RT Poe, KT Tang - The Journal of Chemical Physics, 1980 - pubs.aip.org
The body fixed formulation of the adiabatic distorted wave theory is used to study the
reactive collisions of the (O, H2) system. Cross sections are obtained on the ab initio …
reactive collisions of the (O, H2) system. Cross sections are obtained on the ab initio …
The vibrationally adiabatic distorted wave method for direct chemical reactions: Application to X+ F2 (v= 0, j= 0)→ XF (v′, j′, mj′)+ F (X= Mu, H, D, T)
DC Clary, JNL Connor - The Journal of Chemical Physics, 1981 - pubs.aip.org
Recent molecular beam, infrared chemiluminescence, and laser induced fluorescence
experiments1-3 have shown the need for tractable computational theories that are capable …
experiments1-3 have shown the need for tractable computational theories that are capable …
Comparison of the rotationally adiabatic and vibrationally adiabatic distorted wave methods for the H + H2(v=0, j=0)→H2(v′=0,j′)+H and D + H2(v=0, j=0)→DH(v′=0 …
DC Clary, JNL Connor - Molecular Physics, 1981 - Taylor & Francis
Rotationally adiabatic distorted wave (RADW) and vibrationally adiabatic distorted wave
(VADW) calculations of total and differential cross sections are reported for the three …
(VADW) calculations of total and differential cross sections are reported for the three …
Coupled channel distorted wave method of atom–molecule reactive scattering: Application to para to ortho hydrogen molecule conversion
BH Choi, RT Poe, KT Tang - The Journal of chemical physics, 1984 - pubs.aip.org
We present a three dimensional coupled channel distorted wave approach of the atom-
molecule reactive scattering. The full entrance channel wave functions are obtained from the …
molecule reactive scattering. The full entrance channel wave functions are obtained from the …
Effect of rotational excitation on chemical reaction cross sections
DC Clary - Molecular Physics, 1983 - Taylor & Francis
Cross section calculations are reported for the 3D chemical reactions of H, Cl and O (3 P)
atoms with H2 (v= 0, j) molecules in selected initial rotational states j. A detailed quantum …
atoms with H2 (v= 0, j) molecules in selected initial rotational states j. A detailed quantum …
Three dimensional quantum mechanical studies of D+H2 → HD+H reactive scattering. V. Cross sections and rate constants from the adiabatic T matrix theory
JC Sun, BH Choi, RT Poe, KT Tang - The Journal of chemical physics, 1983 - pubs.aip.org
The adiabatic T matrix method is used to carry out a three dimensional quantum mechanical
calculation for the reactive scattering of D+ H2 on an ab initio potential surface. Total and …
calculation for the reactive scattering of D+ H2 on an ab initio potential surface. Total and …