Molecular potential energy surface constructed from ab initio interpolation for HCN super(-) + H reaction and deuterated analogues

• Published in: Molecular physics Vol. 115; no. 7; pp. 860 - 868
• Main Authors: Sharafdini, Raziyeh, Ramazani, Shapour
• Format: Journal Article
• Language: English
• Published: 03.04.2017
• Subjects: Cross sections; Deuteration; Fragments; Interpolation; Mathematical analysis; Potential energy; Rate constants; Translations

A classical study for constructing potential energy surface from ab initio electronic energy of molecular fragments was presented for HCN super(-) + H reaction and deuterated analogues. The classical trajectory was studied on this surface to determine the reaction probability. Reaction probability w...