Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

作者：Bowman J M^*; Braams B J; Carter S; Chen C; Czako G; Fu B; Huang X; Kamarchik E; Sharma A R; Shepler B C; Wang Y; Xie Z

来源：Journal of Physical Chemistry Letters, 2010, 1(12): 1866-1874.

DOI：10.1021/jz100626h

The Born-Oppenheimer potential energy surface(s) underlies theoretical and computational chemistry (whether one considers a single or multiply coupled surfaces). The recent progress in representing these surfaces, rigorously obtained from electronic structure calculations, is the focus of this Perspective. Examples of potentials of complex molecules, namely, CH3CHO, CH5+, and H-5(+), and molecular complexes, namely, water clusters, are given.

• 出版日期2010-6-17