Relativistic and correlated calculations on the ground, excited, and ionized states of iodine
Relativistic and correlated calculations on the ground, excited, and ionized states of iodine
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DOI：
10.1063/1.475194
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发表时间：
1997-12-01
影响因子：
4.4
通讯作者：
Nieuwpoort, WC
中科院分区：
文献类型：
--
作者：
deJong, WA;Visscher, L;Nieuwpoort, WC
在四分量相对论框架下，用MOLFRESS程序包研究了碘分子基态、激发态和电离态的电子结构、光谱和成键性质。实验确定的（1）σ（g）（+）基态的性质与我们在CCSD（T）水平上的计算结果很好地吻合。为了得到可靠的结果，需要考虑相对论效应和核价关联，但可以忽略Gaunt相互作用。用相对论组态相互作用和耦合团簇方法计算了光电子能谱和电离态、激发态的势能曲线。计算的激发态性质与实验数据以及Teichteil和Pelissier的早期理论结果基本一致。(C)1997年美国物理研究所。
The electronic structure, spectroscopic, and bonding properties of the ground, excited, and ionized states of iodine are studied within a four-component relativistic framework using the MOLFDIR program package, The experimentally determined properties of the (1) Sigma(g)(+) ground state are well reproduced by our results calculated at the CCSD(T) level of theory, Relativistic effects and core-valence correlation need to be included in order to get reliable results, but the Gaunt interaction can be neglected. The photoelectron spectrum and the potential energy curves of the ionized and excited states are calculated using relativistic configuration interaction and coupled cluster methods. The calculated properties of the excited states are generally in good agreement with the experimental data, as well as with the earlier theoretical results of Teichteil and Pelissier, An alternative assignment of some recently measured, low lying, ionized states is proposed. (C) 1997 American Institute of Physics.