Structures and Properties of Known and Postulated Interstellar Cations
| Main Authors: | Lorenzo Tinacci, Stefano Pantaleone, Andrea Maranzana, Nadia Balucani, Cecilia Ceccarelli, Piero Ugliengo |
|---|---|
| Format: | info dataset Journal |
| Terbitan: |
, 2021
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/5563067 |
Daftar Isi:
- Positive ions play a fundamental role in interstellar chemistry, especially in cold environments where chemistry is believed to be mainly ion driven. We have carried out new accurate quantum chemical calculations to identify the structures and energies of 262 cations with up to 14 atoms that are postulated to have a role in interstellar chemistry. Optimized structures and rotational constants were obtained at the M06-2X/cc-pVTZ level, while electric dipoles and total electronic energies were computed with CCSD(T)/aug-cc-pVTZ//M06-2X/cc-pVTZ single-point energy calculations.
- This is part of the ACO WP4 deliverable D4.3: Model WP4-2 (artificial intelligence assisted gasgrain astrochemistry)