Quantum chemistry by random walk: Higher accuracy for H + 3
Abstract
An improved quantum Monte Carlo calculation for the ground state of the molecular ion H+3 gives higher accuracies than previously attained. The nonrelativistic electronic energy for the equilateral triangle configuration of side length 1.6500 bohrs is found to be -1.343 835±0.000 001 hartrees.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- March 1992
- DOI:
- 10.1063/1.461924
- Bibcode:
- 1992JChPh..96.3702A
- Keywords:
-
- Electron Energy;
- Ground State;
- Hydrogen Ions;
- Monte Carlo Method;
- Quantum Chemistry;
- Random Walk;
- Green'S Functions;
- Molecular Ions;
- Molecular Structure;
- Schroedinger Equation;
- Wave Functions;
- Atomic and Molecular Physics