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Electron affinities with diffusion quantum Monte Carlo for C2 and BO molecules
1Department of Applied Chemistry, Fooyin University, 151 Chinhsueh Road, Ta-Liao Hsiang, Kaohsiung Hsien 831, Taiwan. shih_i_lu@hotmail.com
The Journal of Chemical Physics
|November 20, 2004
Summary
The fixed-node diffusion quantum Monte Carlo method accurately calculates electron affinities for C2 and BO molecules. This computational chemistry approach provides reliable results comparable to experimental data.
Area of Science:
- Computational Chemistry
- Quantum Mechanics
- Atomic and Molecular Physics
Background:
- Accurate calculation of electron affinities is crucial for understanding molecular properties and chemical reactions.
- The fixed-node diffusion quantum Monte Carlo (FN-DMC) method is a powerful tool for electronic structure calculations.
Purpose of the Study:
- To assess the performance of the FN-DMC method in calculating adiabatic electron affinities.
- To validate the accuracy of FN-DMC against experimental data and other theoretical methods.
Main Methods:
- Utilized fixed-node Ornstein-Uhlenbeck diffusion quantum Monte Carlo simulations.
- Employed trial wave functions constructed from floating spherical Gaussian orbitals and spherical Gaussian geminals.
- Performed random walk simulations to obtain electron affinity values.
Main Results:
- Calculated adiabatic electron affinities for C2 (3.264(43) eV) and BO (2.507(32) eV).
- Results closely match the best available experimental values for C2 (3.269(6) eV) and BO (2.508(8) eV).
Conclusions:
- The FN-DMC method demonstrates high accuracy for electron affinity calculations.
- The chosen trial wave functions are effective for FN-DMC simulations of these molecules.