Accurate double many-body expansion potential energy surface for triplet H3+. II. The upper adiabatic sheet (2(3)A').
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.
Viegas
Luis P
LP
Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
Cernei
Mihail
M
Alijah
Alexander
A
Varandas
António J C
AJ