基于从头计算的 C(2)H 分子基态 DMBE 势能面。
Ab initio based DMBE potential energy surface for the ground electronic state of the C(2)H molecule.
机构信息
Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
出版信息
J Phys Chem A. 2010 Feb 25;114(7):2655-64. doi: 10.1021/jp910269w.
PMID:20121278
Abstract
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.
摘要
我们报道了使用双多体展开理论和在 MRCI/AVQZ 理论水平上计算的准确从头算数据点计算得到的 C(2)H 最低态的单页势能面。新全局势能面的地形特征进行了详细分析。
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