| Investigation of the Equilibrium Parameters of Vinyl Cyanide as an Astrochemical Molecule Using Quantum Calculations |
| کد مقاله : 1240-PHYCHEM23 |
| نویسندگان |
|
دانیال محمدی *، آریا صبوری املشی، مریم دهستانی دانشگاه شهید باهنر کرمان |
| چکیده مقاله |
| Vinyl Cyanide, a molecule with planar geometry, has been presented as a strong candidate, forming Azotosomes on Titan’s hydrocarbon-abundant lakes and seas. To further investigate the parameters of Vinyl-cyanide, three computational approaches DFT, MP2, and CCSD(T) were implemented. The results with the highest accuracy concerning the experimental data presented in the literature and data obtained from Atacama Large Millimeter/submillimeter Array (ALMA) have been selected and presented. |
| کلیدواژه ها |
| Astrochemistry; Computational Chemistry; Vinyl Cyanide; Quantum Calculations; Molecular Spectroscopy |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |