Structure, Spectroscopic Properties and Reactions of Interstellar Molecule HC2N and Isomers : Ab initio Study

摘要: Calculations are presented for the molecule HC 2 N and its geometrical isomers. The structures, harmonic frequencies dipole moments reported. potential energy surface of [H,C,C,N] system is investigated in detail, transition states, intermediate complexes, energies barrier isomerization dissociation reactions computed order to determine reaction paths estimate stability barriers among HCCN, HCNC HNCC be rather large dissociations these molecules highly endothermic, indicating that kinetically stable. association + CN → NC HCNC, HN CC barrierless very exothermic, suggesting they may considered as efficient means producing HCCN isomers laboratory interstellar space.