Electron affinities with diffusion quantum Monte Carlo for C2 and BO molecules

Shih-I Lu

doi:10.1063/1.1811610

Electron affinities with diffusion quantum Monte Carlo for C2 and BO molecules

J Chem Phys. 2004 Dec 1;121(21):10495-7. doi: 10.1063/1.1811610.

Author

Shih-I Lu¹

Affiliation

¹ Department of Applied Chemistry, Fooyin University, 151 Chinhsueh Road, Ta-Liao Hsiang, Kaohsiung Hsien 831, Taiwan. shih_i_lu@hotmail.com

PMID: 15549931
DOI: 10.1063/1.1811610

Abstract

To verify the performance of the fixed-node diffusion quantum Monte Carlo method in electron affinities calculations, the adiabatic electron affinities of C(2) and BO molecules calculated by the fixed-node Ornstein-Uhlenbeck diffusion quantum Monte Carlo simulations guiding by trial wave functions constructed from the floating spherical Gaussian orbitals and spherical Gaussian geminals are presented in this work. The random walk based results, 3.264(43) and 2.507(32) eV for C(2) and BO, respectively, are compared with the available best experimental determined values, 3.269(6) and 2.508(8) eV for C(2) and BO, respectively, and the results of other theoretical calculations.