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Ground-state potentials for Co~+/rare-gas interactions

机译:Co〜+ /稀有气体相互作用的基态势

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Spectroscopic constants (R_e, ω_e, D_e, D_0) for the ~3△ ground-state potentials of the diatomic ions CoAr~+, CoKr~+, CoXe~+, and CoRn~+ are calculated using coupled-cluster theory, flexible basis sets, and relativistic ab initio pseudo-potentials for the heavy rare-gas atoms. This standard approach yields c. 90% of the measured interaction energies and overestimates the bond distances by c. 0.05 bohr. Bonding is shown to be intrinsically electrostatic. For the case of CoAr~+, possible sources of error in the calculation are investigated by studying the effects of core correlation, scalar and spin-orbit relativistic effects, and basis set superposition errors. Correlating the 3s and 3p electrons in Co and the inclusion of scalar relativistic terms increase the bond strengths and decrease the equilibrium distance in CoAr~+, while accounting for spin-orbit interaction and correction for the basis set superposition errors lead to the opposite effects. Including all these corrections, the theoretical predictions of the spectroscopic parameters for the ~3△_3 ground state of CoAr~+ are (experimental values in parentheses) R_e = 4.460 (4.509 ± 0.009) bohr; ω_e= 198 cm~(-1); D_0 = 0.4874 (0.5097 ± 0.0006) eV.
机译:使用耦合簇理论(灵活基础)计算双原子离子CoAr〜+,CoKr〜+,CoXe〜+和CoRn〜+的〜3△基态电势的光谱常数(R_e,ω_e,D_e,D_0)重稀有气体原子的集合和相对论的从头算势。此标准方法得出c。 90%的测得的相互作用能高估了键距c。 0.05玻尔。已显示键合本质上是静电的。对于CoAr〜+,通过研究核相关效应,标量和自旋相对论效应以及基组叠加误差,研究了计算中可能的误差来源。关联Co中的3s和3p电子以及包含标量相对论项可以增加键强度,并减小CoAr〜+中的平衡距离,同时考虑自旋轨道相互作用和对基组叠加误差的校正会产生相反的效果。包括所有这些校正,CoAr〜+〜3△_3基态的光谱参数的理论预测为(括号中的实验值)R_e = 4.460(4.509±0.009)bohr; ω_e= 198 cm〜(-1); D_0 = 0.4874(0.5097±0.0006)eV。

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