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
Keywords: SiS, Ab initio calculations, Interstellar Silicon Sulfide, Silicon sulfide, Astrochemistry

Luca Mancini; Marco Trinari; Emília Valença Ferreira de Aragão; Marzio Rosi; Nadia Balucani

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ZENODO

Dataset . 2023

License: CC BY

Data sources: Datacite

ZENODO

Dataset . 2023

License: CC BY

Data sources: Datacite

ZENODO

Dataset . 2023

License: CC BY

Data sources: ZENODO

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

Research datakeyboard_double_arrow_right Dataset 04 Oct 2023 English Publisher:ZenodoFunded by:EC | ACO

Authors: Luca Mancini; Marco Trinari; Emília Valença Ferreira de Aragão; Marzio Rosi; Nadia Balucani;

doi: 10.5281/zenodo.8405798 , 10.5281/zenodo.8405799

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

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Abstract

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.

Related Organizations

University of Perugia
Italy

Keywords

SiS, Ab initio calculations, Interstellar Silicon Sulfide, Silicon sulfide, Astrochemistry

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