New more accurate calculations of the ground state potential energy surface of H(3) (+).
Explicitly correlated Gaussian functions with floating centers have been employed to recalculate the ground state potential energy surface (PES) of the H(3) (+) ion with much higher accuracy than it was done before. The nonlinear parameters of the Gaussians (i.e., the exponents and the centers) have been variationally optimized with a procedure employing the analytical gradient of the energy with respect to these parameters. The basis sets for calculating new PES points were guessed from the points already calculated. This allowed us to considerably speed up the calculations and achieve very high accuracy of the results.
Pavanello
Michele
M
Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA. pavanell@email.arizona.edu
Tung
Wei-Cheng
WC
Leonarski
Filip
F
Adamowicz
Ludwik
L
D012680:Sensitivity and Specificity; D013499:Surface Properties; D014316:Tritium / Q000737:chemistry*
D014316:Tritium