Excited states of CH+: Potential curves and transition moments
Excited states of CH+: Potential curves and transition moments
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CH 的激发态：电位曲线和跃迁矩
DOI：
10.1063/1.440323
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发表时间：
1980
影响因子：
4.4
通讯作者：
Bowen Liu
中科院分区：
文献类型：
--
作者：
R. Saxon;K. Kirby;Bowen Liu
用从头算组态相互作用（CI）方法计算了CH ~+的基态X1 ~+和8个1 ~+和1 ~+对称激发态的波函数和势能曲线.为了更好地考虑价-里德伯混合，在基组中加入了里德伯函数。CI波函数的参考组态中使用的轨道包括价轨道和里德伯轨道，分别由多组态自洽场和自然轨道计算确定。计算了CH ~+的基态与2 1 ~+、3 1 ~+、A 1 ~+和2 1 ~+态之间的跃迁矩，讨论了这些态在CH ~+光解中的重要性.
Wave functions and potential curves for the ground X 1Σ+ state and eight excited states of 1Σ+ and 1Π symmetry of CH+ have been obtained using ab initio configuration interaction (CI) methods. In order to take proper account of valence–Rydberg mixing, Rydberg functions were included in the basis set. The orbitals used in the set of reference configurations for the CI wave functions included both valence and Rydberg orbitals, determined from a multiconfiguration self‐consistent field and a natural orbital calculation, respectively. Transition moments between the ground electronic state and the 2 1Σ+, 3 1Σ+, A 1Π, and 2 1Π states have been computed, and the importance of these states in photodissociation of CH+ is discussed.