Ab initio potential curves for the X~2Σ_u~+ and B~2Σ_g~+ states of Be _2~+: Existence of a double minimum

Banerjee S.; Byrd J.N.; C?té R.; Harvey Michels H.; Montgomery Jr. J.A.

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Ab initio potential curves for the X~2Σ_u~+ and B~2Σ_g~+ states of Be _2~+: Existence of a double minimum

机译：Be _2〜+的X〜2Σ_u〜+和B〜2Σ_g〜+状态的从头算势曲线：存在双极小

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We report ab initio calculations of the X~2Σ _u~+ and B~2Σ_g~+ states of the Be_2~+ dimer. Full valence configuration interaction calculations were performed using the aug-cc-pVnZ basis sets and the results were extrapolated to the CBS limit. Core-core and core-valence effects are included at the CCSDT/MTsmall level of theory. Two local minima, separated by a large barrier, are found in the expected repulsive B~2Σ _g~+ state. Spectroscopic constants have been calculated and good agreement is found with the recent measurements of Merritt et al. Bound vibrational levels, transition moments and lifetimes have also been calculated.

机译：我们报告了Be_2〜+二聚体的X〜2Σ_u〜+和B〜2Σ_g〜+状态的从头算。使用aug-cc-pVnZ基集执行全价配置相互作用计算，并将结果外推至CBS限值。 CCSDT / MTsmall理论级别包括核心-核心和核心价效应。在预期的排斥B〜2Σ_g〜+状态下，发现了两个被极大势垒隔开的局部最小值。已经计算出光谱常数，并且与Merritt等人的最新测量结果发现了很好的一致性。束缚的振动水平，过渡力矩和寿命也已经计算出来。

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《Chemical Physics Letters》 |2010年第3期|共4页
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Banerjee S.; Byrd J.N.; C?té R.; Harvey Michels H.; Montgomery Jr. J.A.;
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Ab initio potential curves for the X~2Σ_u~+ and B~2Σ_g~+ states of Be _2~+: Existence of a double minimum

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