Electronic structure and rovibrational predissociation of the 21Π state in KLi†,Physical Chemistry Chemical Physics

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Electronic structure and rovibrational predissociation of the 21Π state in KLi†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-06-25 00:00:00 , DOI: 10.1039/c8cp02551g
P. Jasik _{1,

2,

3,

4} , J. Kozicki _{2,

3,

4,

5} , T. Kilich _{1,

2,

3,

4} , J. E. Sienkiewicz _{1,

2,

3,

4} , N. E. Henriksen _{6,

7,

8,

9}

Affiliation

Adiabatic potential energy curves of the 3¹Σ⁺, 3³Σ⁺, 2¹Π and 2³Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2¹Π state allowed for a reliable description of the dissociation process through a small (∼20 cm⁻¹ for J = 0) potential energy barrier. The barrier supports several rovibrational quasi-bound states and explicit time evolution of these states via the time-dependent nuclear Schrödinger equation, showed that the state populations decay exponentially in time. We were able to precisely describe the time-dependent dissociation process of several rovibrational levels and found that our calculated spectrum match very well with the assigned experimental spectrum. Moreover, our approach is able to predict the positions of previously unassigned lines, particularly in the case of their low intensity.

中文翻译：

电子结构和2的振转预离解¹中KLIΠ状态†

3的绝热势能曲线¹ Σ ⁺，3 ³ Σ ⁺，2 ¹ Π和2个³相关联，用于与K（4S）大核间距+栗（2P）原子渐近线Π状态进行了计算。非常好的一致性之间的计算，并且2的实验曲线¹允许通过一个小的（约20厘米的解离过程的可靠描述Π状态^-1为Ĵ = 0）势能垒。障碍物支持几种旋转振动准约束状态，并通过以下方式显式地演化这些状态时间相关的核薛定ding方程表明，状态种群随时间呈指数衰减。我们能够精确地描述几个振动水平的时间依赖性解离过程，并发现我们计算出的光谱与指定的实验光谱非常匹配。此外，我们的方法能够预测以前未分配的线的位置，特别是在强度较低的情况下。

更新日期：2018-06-25

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