论文标题
关于非半层化分子的异构化路径的界限
On boundedness of isomerization paths for non- and semirelativistic molecules
论文作者
论文摘要
本文侧重于分子的异构化，即分子在不同的空间构构中转化为具有相同原子的化学反应。我们考虑了系统分解成两种余代分子的特殊情况，其内部几何形状在整个过程中是坚实的。在某些条件下，我们证明两种亚分子之间的距离在整个反应过程中保持界定。为此，我们提供了两个分子之间相互作用能量的渐近扩展，包括多极相互作用和范德华吸引力。除了这种静态结果外，我们还进行了准确的分析，以研究核移动时能量的变化。本文概括了M. Lewin的最新作品和第一作者在两个方向上。第一个是我们放松以下假设，即子分子的基态特征空间必须实现。第二个是我们也允许半循环学动能。
This article focuses on isomerizations of molecules, i.e. chemical reactions during which a molecule is transformed into another one with the same atoms in a different spatial configuration. We consider the special case in which the system breaks into two submolecules whose internal geometry is solid during the whole procedure. We prove, under some conditions, that the distance between the two submolecules stays bounded during the entire reaction. To this end, we provide an asymptotic expansion of the interaction energy between two molecules, including multipolar interactions and the van der Waals attraction. In addition to this static result, we proceed to a quasistatic analysis to investigate the variation of the energy when the nuclei move. This paper generalizes a recent work by M. Lewin and the first author in two directions. The first one is that we relax the assumption that the ground state eigenspaces of the submolecules have to fulfill. The second one is that we allow semirelativistic kinetic energy as well.
