HC5N在非晶冰表面吸附的实验与理论研究：星际化学模拟

Experimental and theoretical investigation of HC5N adsorption on amorphous ice surface: simulation of the interstellar chemistry.

作者信息

Coupeaud Anne, Piétri Nathalie, Allouche Alain, Aycard Jean-Pierre, Couturier-Tamburelli Isabelle

机构信息

UMR CNRS 6633, Physique des Interactions Ioniques et Moléculaires, Equipe de Spectrométries et Dynamique Moléculaires, Université de Provence, Case 252, Centre de St-Jérôme, 13397 Marseille cedex 20, France.

出版信息

J Phys Chem A. 2008 Sep 4;112(35):8024-9. doi: 10.1021/jp803524q. Epub 2008 Aug 13.

DOI:10.1021/jp803524q

PMID:18698749

Abstract

HC 5N adsorbed on amorphous water ice at 10 K presents an interaction with the ice surface and induces the restructuring of the ice amorphous bulk. Warming up the sample induces the HC 5N desorption from the H 2O ice film, between 120 and 160 K, and the associated desorption energy is 90 kJ/mol. This value is in good agreement with that calculated E d (80 kJ/mol) and gives evidence that the amorphous ice surface is essentially dynamic. From theoretical calculations, it is shown that the HC 5N moiety presents a curvature and is no more linear and stabilized by two strong N...H bonds (2.09 and 2.29 A) and one H...O bond (1.84 A).

摘要

在10 K时吸附在无定形水冰上的HC₅N与冰表面存在相互作用，并导致冰的无定形主体发生重构。对样品进行升温会促使HC₅N在120至160 K之间从H₂O冰膜上解吸，其相关解吸能量为90 kJ/mol。该值与计算得到的Ed（80 kJ/mol）吻合良好，这表明无定形冰表面本质上是动态的。从理论计算可知，HC₅N部分呈现出弯曲形状，不再是线性的，而是通过两个强N...H键（2.09和2.29 Å）和一个H...O键（1.84 Å）得以稳定。