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Multireference quantum Monte Carlo study of the O4 molecule

Michel Caffarel1, Ramón Hernández-Lamoneda, Anthony Scemama

  • 1Laboratoire de Chimie et Physique Quantiques, CNRS-IRSAMC Université de Toulouse, France.

Physical Review Letters
|November 13, 2007
PubMed
Summary

Fixed-node diffusion quantum Monte Carlo (FN-DMC) calculations determined the dissociation barrier and heat of formation for tetraoxygen. These accurate thermochemical energies are crucial for understanding tetraoxygen

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