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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Production of Vibrationally Excited CN(B↑(2)Σ↑(+)) via Superexcited Ion-Pair State of Triatomic Alkali-Metal Cyanides by Ar(↑(3)P↓(2,0)) Impact
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Production of Vibrationally Excited CN(B↑(2)Σ↑(+)) via Superexcited Ion-Pair State of Triatomic Alkali-Metal Cyanides by Ar(↑(3)P↓(2,0)) Impact

机译：Ar（↑（3）P↓（2,0））撞击通过三原子碱金属氰化物的超激发离子对态产生振动激发的CN（B↑（2）Σ↑（+））

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摘要

Emission spectra from CN(B↑(2)Σ↑(+)) produced by dissociative excitation of MCN (M = Rb, K, Na) in collision with Ar↑(m)(↑(3)P↑(2,0)) were observed, and the mechanism of the energy partition between the two fragments was elucidated. The vibrational distribution of the CN(B↑(2)Σ↑(+)) product is composed of two distinct components, P↓(L) and P↓(H), ranged in the vibrational levels of v' = 0-3 and 11-19, respectively, where v' is the vibrational quantum number of CN(B↑(2)Σ↑(+)). The components, P↓(L) and P↓(H), arise from direct dissociation and predissociation of MCN by Ar↑(m)(↑(3)P↓(2,0)) impact, respectively. The direct dissociation proceeds on a repulsive potential energy surface correlating diabatically to M(ns↑(2)S) + CN(B↑(2)Σ↑(+)) (n = 5, 4, 3 for M = Rb, K, Na, respectively). This mechanism was further supported by a molecular dynamics simulation. The predissociation, on the other hand, proceeds via a superexcited ion-pair state, M↑(+)·[CN↑(-)]↑(**), having a much longer equilibrium C-N internuclear distance than that of CN(B↑(2)Σ↑(+)), so that more than 90% of the excess energy is transmitted in the vibrational degree of freedom of the CN(B↑(2)Σ(+) product. In a framework of a state-crossing model, the extremely high vibrational excitation is explained by a large overlap between the vibrational wave functions of the superexcited [CN↑(-)]↑(**) and CN(B↑(2)Σ(+)).
机译：MCN（M = Rb，K，Na）在与Ar↑（m）（↑（3）P↑（2,0）的碰撞中解离激发产生的CN（B↑（2）Σ↑（+））的发射光谱））的观察，阐明了两个片段之间的能量分配机理。 CN（B↑（2）Σ↑（+））乘积的振动分布由两个不同的分量P↓（L）和P↓（H）组成，其振动水平为v'= 0-3和11-19，其中v'是CN（B↑（2）Σ↑（+））的振动量子数。组分P↓（L）和P↓（H）分别来自Ar↑（m）（↑（3）P↓（2,0））冲击导致MCN的直接离解和预离解。直接离解在与M（ns↑（2）S）+ CN（B↑（2）Σ↑（+）绝热相关的排斥势能面上进行（对于M = Rb，K，n = 5，4，3 ，分别为Na）。分子动力学模拟进一步支持了该机制。另一方面，预离解通过超激离子对状态M↑（+）·[CN↑（-）]↑（**）进行，平衡CN核间距离比CN（B）长得多。 ↑（2）Σ↑（+）），因此超过90％的多余能量在CN（B↑（2）Σ（+）乘积的振动自由度上传递。在交叉模型中，超高振动激发由超激发[CN↑（-）]↑（**）和CN（B↑（2）Σ（+））的振动波函数重叠引起。

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