Optimized stationary points on the potential energy surfaces of the S+(4S) + SiH2(1A1) and HSiS+/SiSH+ + NH3 reactions

Name: Optimized stationary points on the potential energy surfaces of the S+(4S) + SiH2(1A1) and HSiS+/SiSH+ + NH3 reactions
Creator: Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy // Master-Tec s.r.l., Via Sicilia 41, Perugia, Italy; Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy; Dipartimento di Ingegneria Civile ed Ambientale, Università degli Studi di Perugia, 06125, Perugia, Italy
Published: 2023-10-04T00:00:00+08:00

Zenodo2023-10-04 更新2026-04-07 收录

计算化学机理

星际化学模拟

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https://zenodo.org/record/8405799 数据链接链接失效反馈

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资源简介：

This Zip file contains the cartesian coordinates of optimized stationary points on the potential energy surfaces (PESs) of three reactions: S+(4S) + SiH2(1A1), 3HSiS+ + NH3 and 3SiSH+ + NH3. These PESs are part of our paper “The S+(4S)+SiH2(1A1) Reaction: Toward the Synthesis of Interstellar SiS” (Lecture Notes in Computer Science 2022, 13378, 233-245), that can be downloaded in https://doi.org/10.1007/978-3-031-10562-3_17 . All calculations have been performed with Gaussian 09, Revision D.01. All structures have been optimized at B3LYP/aug-cc-pV(T+d)Z level of theory.

提供机构：

Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy // Master-Tec s.r.l., Via Sicilia 41, Perugia, Italy; Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy; Dipartimento di Ingegneria Civile ed Ambientale, Università degli Studi di Perugia, 06125, Perugia, Italy

创建时间：

2023-10-04