Intermolecular interactions and the weakly bound precursor states of elementary physicochemical processes

IF 2.1 4区 综合性期刊 Q2 MULTIDISCIPLINARY SCIENCES Rendiconti Lincei-Scienze Fisiche E Naturali Pub Date : 2023-11-06 DOI:10.1007/s12210-023-01204-x
Fernando Pirani, Stefano Falcinelli, Franco Vecchiocattivi, Vincenzo Aquilanti, Annarita Laricchiuta, Gianpiero Colonna, Mario Capitelli
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Abstract

Abstract This study concerns the importance of the precursor (or pre-reactive) state of elementary physicochemical processes whose basic features, as structure, stability, and trapping effect of reagents, are controlled by the balance of intermolecular forces that arise at long range and operate at intermediate and short separation distances. The detailed formulation of such forces, determining formation probability and dynamical evolution of the precursor state, is of relevance in molecular science and difficult to be treated by quantum chemistry. Such a problem has been tackled by us exploiting the phenomenological approach, which employs semi-empirical and empirical formulas to represent strength, range and angular dependence of the leading interaction components involved. In addition to the study of transport phenomena, part of the attention is addressed to chemi-ionization (or Penning ionization) reactions for which neutral reagents lead to atomic and/or molecular ions plus electrons as products. Chemi-ionizations are bimolecular processes occurring in several environments of interest, where a reagent is a species, formed in excited-metastable electronic states by collisions with energetic electrons or cosmic rays. For such reactions all crucial electronic rearrangements, affecting stability and evolution of the weakly bound precursor state, here coincident with the reaction transition state, are characterized with a high detail. The results of the present study are of interest for many other processes, whose precursor states and their relevant features are difficult to characterize, often masked by several other effects. Graphical abstract

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分子间相互作用和基本物理化学过程的弱结合前体态
摘要本研究关注的是基本物理化学过程的前体(或反应前)状态的重要性,这些过程的基本特征,如试剂的结构、稳定性和捕获效果,是由分子间力的平衡控制的,这种力产生于远距离,作用于中短分离距离。这些力的详细公式,决定了前驱体状态的形成概率和动态演化,是分子科学的相关问题,很难用量子化学来处理。我们利用现象学方法解决了这样的问题,该方法采用半经验和经验公式来表示所涉及的主要相互作用组件的强度、范围和角度依赖性。除了对传递现象的研究外,部分注意力集中在化学电离(或潘宁电离)反应上,在这种反应中,中性试剂导致原子和/或分子离子加上电子作为产物。化学电离是发生在几种感兴趣的环境中的双分子过程,其中试剂是一种物质,通过与高能电子或宇宙射线的碰撞形成激发态亚稳态电子。对于这类反应,所有影响弱束缚前驱体状态的稳定性和演化的关键电子重排,在这里与反应过渡态一致,都具有很高的细节特征。本研究的结果对许多其他过程很有意义,这些过程的前体状态及其相关特征很难表征,通常被其他几种效应所掩盖。图形抽象
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来源期刊
Rendiconti Lincei-Scienze Fisiche E Naturali
Rendiconti Lincei-Scienze Fisiche E Naturali MULTIDISCIPLINARY SCIENCES-
CiteScore
4.10
自引率
10.00%
发文量
70
审稿时长
>12 weeks
期刊介绍: Rendiconti is the interdisciplinary scientific journal of the Accademia dei Lincei, the Italian National Academy, situated in Rome, which publishes original articles in the fi elds of geosciences, envi ronmental sciences, and biological and biomedi cal sciences. Particular interest is accorded to papers dealing with modern trends in the natural sciences, with interdisciplinary relationships and with the roots and historical development of these disciplines.
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