Optimized stationary points on the potential energy surfaces of the S+(4S) + SiH2(1A1) and HSiS+/SiSH+ + NH3 reactions
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.
Resources
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http://data.europa.eu/88u/dataset/oai-zenodo-org-8405799 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-8405799 |
Tags
- ab-initio-calculations
- silicon-sulfide
- interstellar-silicon-sulfide
- astrochemistry
- sis