Ab initio Based DMBE Potential Energy Surface for the Ground Electronic State of the C2H Molecule

作者：Joseph S; Varandas A J C^*

来源：Journal of Physical Chemistry A, 2010, 114(7): 2655-2664.

DOI：10.1021/jp910269w

We report a single-sheeted potential energy surface for the lowest state of CH using double many-body expansion theory and accurate A initio data points calculated at MRCI/AVQZ level of theory. The topographical features of the new global potential energy Surface are analyzed in detail.

• 出版日期2010-2-25