Artigo Cianopoliinos no Meio Interestelar: Obtenção in silico de Constantes Rotacionais

Resumo

This work investigates linear cyanopolyynes (HC_nN) using computational quantum chemistry methods (DFT/B3LYP/6-311G(3df,3pd)) to estimate corrected rotational constants (B) relevant to rotational spectroscopy in the interstellar medium. Theoretical constants, dipole moments, and vibrational corrections were calculated. Two empirical models were developed: one based on the dipole moment and another on the molecular mass. Both showed good correlation with experimental data; however, the molecular mass model demonstrated a lower average percentage error (0.81% vs. 0.94%) and greater robustness for extrapolations. The results aid in predicting rotational transitions of yet undetected cyanopolyynes, contributing reliable parameters for astrophysical studies in regions such as TMC-1 and IRC+10216. The approach is also applicable to other molecular chains relevant to astrochemistry