Theoretical Insights on the S(1D) + H2O Reaction and Implications on the Chemistry at the Surface of Ice in Extraterrestrial Environments

被引：1

作者：

Giustini, Andrea ^{[1
]}

Di Genova, Gabriella ^{[2
]}

Balucani, Nadia ^{[2
]}

Ceccarelli, Cecilia ^{[3
]}

Rosi, Marzio ^{[1
]}

Lombardi, Andrea ^{[2
]}

机构：

[1] Univ Perugia, Dipartimento Ingn Civile & Ambientale, Via G Duranti 93, I-06125 Perugia, Italy

[2] Univ Perugia, Dipartimento Chim Biol & Biotecnol, Via Elce Sotto 8, I-06123 Perugia, Italy

[3] UJF Grenoble 1 CNRS INSU, Inst Planetol & Astrophys Grenoble IPAG UMR 5274, F-38041 Grenoble, France

来源：

COMPUTATIONAL SCIENCE AND ITS APPLICATIONS-ICCSA 2024 WORKSHOPS, PT XI | 2024年 / 14825卷

基金：

欧盟地平线“2020”;

关键词：

Astrochemistry; Interstellar Medium; Theoretical Chemistry; Extraterrestrial Ice; Insertion Reactions; Sulphur; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; PHOTODISSOCIATION; OCS;

D O I：

10.1007/978-3-031-65343-8_19

中图分类号：

TP [自动化技术、计算机技术];

学科分类号：

0812 ;

摘要：

With the aim to characterize the possible role of S(D-1) in the chemistry of interstellar or cometary ice, we have carried out a theoretical characterization of the S((1)(D)) + H2O reaction in the gas-phase and in the presence of a cluster of four water molecules. Remarkably, the presence of the 4-water-molecules cluster drastically changes the reaction mechanism since the SO + H-2 channel, which is the only open channel in the gas-phase reaction, cannot occur because of the hindrance caused by the H-bonds between the involved reaction intermediates and the water molecules of the cluster. At the same time, a global reduction of the energy content with respect to the reactants makes the H-displacement channels leading to HSO and HOS thermoneutral, while they are endothermic for the isolated system. Overall, we predict that the ice matrix will stabilize the reactive intermediates HSOH and H2SO. Further work is necessary to simulate the ice environment better and confirm these preliminary results.

引用

页码：274 / 282

页数：9

共 28 条

[21] PHOTODISSOCIATION OF OCS AT 222 NM - THE TRIPLET CHANNEL [J].