Ab initio dynamics: HeH$sup +$ + H$sub 2$ $Yields$ He + H$sub 3$$sup +$ (C$sub 2$/subv/) classical trajectories using a quantum mechanical potential-energy surface
Tabular values of near-Hartree-Fock ab initio energies for the ground electronic state of HeH/sub 3//sup +/ were expressed in analytical fonn by fit ting with spline interpolation functions. The interpolation functions were then used to provide the petential-energy gradients necessary for dynamical calculations. General features of this methed for representing potential-energy surfaces are discussed. Classical trajectories have been computed for the ion- molecule reaction HeH/sup +/ + H/sub 2/ yields He + H/sub 3/ /sup +/ + 2.6 cV, constrained to follow C/sub 2v/, symmetry reaction paths for which there are no energy barriers. Trajectories were run under the conditions: relative translational energies 0.001 and 0.1298 eV and intenal vibrational states of resactants with quantum numbers 0 and 2; the initial vibrational phases of each trajectory were selected randomly. Analysis of the results revealed that most of the energy available to the products (including the exothermicity of the reaction) ends up as H/sub 3//sup vibrational energy; more than half of the collisions produced greater than 90% vibrational energy conversion independent of temperature but decreasing slightly for higher initial vibrational states. (auth)
- Research Organization:
- Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87106
- Sponsoring Organization:
- USDOE
- NSA Number:
- NSA-29-022375
- OSTI ID:
- 4315847
- Journal Information:
- J. Chem. Phys., v. 59, no. 8, pp. 4393-4405, Other Information: Orig. Receipt Date: 30-JUN-74
- Country of Publication:
- United States
- Language:
- English
Similar Records
An experimental and quasiclassical trajectory study of the rovibrationally state-selected reactions: HD{sup +}(v=0-15,j=1)+He{yields}HeH{sup +}(HeD{sup +})+D(H)
Potential energy surface and quasiclassical trajectory studies of the N({sup 2}D)+H{sub 2} reaction