Converged calculations of vibrational energy transfer probabilities for the collision of two HF(v=1) molecules

David W. Schwenke, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

We present converged quantum mechanical calculations of state-to-state transition probabilities for the collision of two hydrogen fluoride molecules with zero total angular momentum. The potential energy surface is obtained by adding a vibrational dependence to the interaction potential of Alexander and DePristo. We have calculated converged transition probabilities for vibration-to-vibration and vibration-to-translation-and-rotation energy transfer including full vibration-rotation coupling. The calculations include up to 948 coupled channels. Final production runs were carried out with a highly vectorized code on the Minnesota Supercomputer Institute's Control Data Corporation Cyber 205 computer.

Original languageEnglish (US)
Pages (from-to)1-12
Number of pages12
JournalTheoretica Chimica Acta
Volume72
Issue number1
DOIs
StatePublished - Aug 1 1987

Keywords

  • Close coupling
  • Collision dynamics
  • Pipeline vector computer
  • Scattering
  • Vibrational energy transfer

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