Three states global fittings with improved long range: singlet and triplet states of H+3

Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP04100A, PaperAlfredo Aguado, Octavio Roncero, Cristina Sanz-Sanz Full dimensional analytical fits of the coupled potential energy surfaces for the three lower singlet and triplet adiabatic states of H+3 are developed, providing analytic derivatives and non-adiabatic coupling matrix elements. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - September 16, 2020 Category: Chemistry Authors: Alfredo Aguado Source Type: research