Published October 4, 2023
| Version v1
Dataset
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Optimized stationary points on the potential energy surfaces of the S+(4S) + SiH2(1A1) and HSiS+/SiSH+ + NH3 reactions
Creators
- 1. Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy
- 2. Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy // Master-Tec s.r.l., Via Sicilia 41, Perugia, Italy
- 3. Dipartimento di Ingegneria Civile ed Ambientale, Università degli Studi di Perugia, 06125, Perugia, Italy
Description
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.
Files
SiH2+S+_to_SiS.zip
Files
(6.2 kB)
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md5:f191305957f402120d5e0b4834dee9e4
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/978-3-031-10562-3_17 (DOI)
- Preprint: 10.48550/arXiv.2212.11754 (DOI)