title: Accurate double many-body expansion potential energy surface for triplet H3+. II. The upper adiabatic sheet (2(3)A').
abstract: We report on a global potential energy hypersurface for the upper sheet of the lowest triplet state of H3+. The analytic representation is based on the double many-body expansion theory. The ab initio data points, calculated with a large cc-pV5Z basis, are represented with a root mean square deviation of only 5.54 cm(-1) in the energy region below the H(+)+2H(2S) dissociation threshold. The quasi-bound vibronic states supported by this surface have also been calculated.
authors.affiliation: Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
authors.forename: Luis P
authors.initials: LP
authors.lastname: Viegas
authors.forename: Mihail
authors.initials: M
authors.lastname: Cernei
authors.forename: Alexander
authors.initials: A
authors.lastname: Alijah
authors.forename: António J C
authors.initials: AJ
authors.lastname: Varandas