Ab initio based DMBE potential energy surface for the ground electronic state of the C(2)H molecule.
We report a single-sheeted potential energy surface for the lowest state of C(2)H using double many-body expansion theory and accurate ab initio data points calculated at MRCI/AVQZ level of theory. The topographical features of the new global potential energy surface are analyzed in detail.
Joseph
S
S
Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
Varandas
A J C
AJ