Quantum Monte Carlo for molecules
Abstract
Research progress on an alternative method to variational and perturbative approaches for the electronic structure of molecules is described. Advances including (1) the first computation of a molecular excited state (CH2) and (2) best computed bound to the classical barrier to the hydrogen exchange reaction are described.
- Publication:
-
California Univ., Berkeley Report
- Pub Date:
- November 1984
- Bibcode:
- 1984ucb..reptR....L
- Keywords:
-
- Atomic Structure;
- Molecular Excitation;
- Molecular Structure;
- Molecules;
- Monte Carlo Method;
- Quantum Chemistry;
- Chemical Reactions;
- Electron States;
- Hydrogen;
- Methylene;
- Nitrogen;
- Thermodynamics and Statistical Physics