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首页> 外文期刊>Physical chemistry chemical physics: PCCP >The ground-state potential energy function of a beryllium dimer determined using the single-reference coupled-cluster approach
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The ground-state potential energy function of a beryllium dimer determined using the single-reference coupled-cluster approach

机译：使用单参考耦合簇方法确定的铍二聚体的基态势能函数

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The accurate ground-state potential energy function of the beryllium dimer, Be2, has been determined from large-scale ab initio calculations using the single-reference coupled-cluster approach in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. Results obtained with the conventional and explicitly-correlated coupled-cluster methods were compared. The scalar relativistic and adiabatic (the diagonal correction) effects were also discussed. The vibration-rotation energy levels of Be2 were predicted and found to be as accurate as those determined from the empirical potential energy function [J. M. Merritt et al., Science, 2009, 324, 1548]. The potential energy function of Be2 was determined in this study to have a minimum at 2.444 A and the well depth of 935 cm~(-1).
机译：铍二聚体Be2的准确的基态势能函数已经通过大规模的从头算计算，使用单参考耦合簇方法以及相关一致的核心价基数集（最高为septuple- Zeta质量。比较了常规和显式相关的耦合聚类方法获得的结果。还讨论了标量相对论和绝热（对角校正）效应。可以预测Be2的振动-旋转能级，其精确度与根据经验势能函数确定的精确度相同。 M. Merritt等，Science，2009，324，1548]。本研究确定Be2的势能函数在2.444 A处具有最小值，并且阱深度为935 cm〜（-1）。

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