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Updated: Jul 16, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Accurate ab initio based multisheeted double many-body expansion potential energy surface for the three lowest
Luís P Viegas1, Alexander Alijah, António J C Varandas
1Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
Abstract:
The authors present diabatic and adiabatic potential energy surfaces for the three lowest electronic singlet states of H3+. The modeling of the surfaces is based on the multi-sheeted double many-body expansion method which consists of dressing the various matrix elements of the diatomics-in-molecules potential matrix with three-body terms. The avoided crossing between the two lowest states and the conical intersection between the second and the third state are accurately represented by construction.
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