Testing Intermolecular Potentials with Scattering Experiments: He-CO Rotationally Inelastic Collisions
-
E. Bodo
A recent set of experimental data which gave new state-to-state He-CO rotationally inelastic integral cross sections at two different collision energies is examined in the present study using a potential energy surface obtained by us which combines Density Functional Theory (DFT) methods with dispersion interaction corrections. Computations with exact quantum dynamical coupling indicate that the DFT-DISP approach generates a model potential which agrees with the experiments more closely than two of the most accurate potential functions which already exist for the title system. The implications of the present results are extended by also calculating state-to-state differential cross sections and rotational relaxation/excitation rates at low temperatures. The quality of the potential well produced by the present model is further tested by calculating the structure of its rovibrational bound states.
Articles in the same Issue
- Correlation of Adiabatic States between Perturbed Rotor and Renner-Teller Limits for a Closed-Shell Ion + Open Shell Diatom System
- Testing Intermolecular Potentials with Scattering Experiments: He-CO Rotationally Inelastic Collisions
- Collision-Induced Dissociation Dynamics of the [OCS · C2H2]+ Complex. A Combined Experimental and Theoretical Study
- Temperature Dependence of Collisional Energy Transfer in Highly Excited Aromatics Studied by Classical Trajectory Calculations
- Coupling Across Bonds: Ab Initio Calculations for the Anharmonic Vibrational Resonance Dynamics of the Coupled OH and CH Chromophores in Trans Formic Acid HCOOH
- A Saturated LIF Study on the High Pressure Limiting Rate Constant of the Reaction CN + NO + M → NCNO + M between 200 and 600 K
- High Resolution Electron Ionization of N2O Clusters: Appearance Energies
- Direct Measurements of the Reaction NH2 + H2 → NH3 + H at Temperatures from 1360 to 2130 K
Articles in the same Issue
- Correlation of Adiabatic States between Perturbed Rotor and Renner-Teller Limits for a Closed-Shell Ion + Open Shell Diatom System
- Testing Intermolecular Potentials with Scattering Experiments: He-CO Rotationally Inelastic Collisions
- Collision-Induced Dissociation Dynamics of the [OCS · C2H2]+ Complex. A Combined Experimental and Theoretical Study
- Temperature Dependence of Collisional Energy Transfer in Highly Excited Aromatics Studied by Classical Trajectory Calculations
- Coupling Across Bonds: Ab Initio Calculations for the Anharmonic Vibrational Resonance Dynamics of the Coupled OH and CH Chromophores in Trans Formic Acid HCOOH
- A Saturated LIF Study on the High Pressure Limiting Rate Constant of the Reaction CN + NO + M → NCNO + M between 200 and 600 K
- High Resolution Electron Ionization of N2O Clusters: Appearance Energies
- Direct Measurements of the Reaction NH2 + H2 → NH3 + H at Temperatures from 1360 to 2130 K
