New double many-body expansion potential energy surface for ground-state HCN from a multiproperty fit to accurate ab initio energies and rovibrational calculations.
An accurate single-sheeted double many-body expansion potential energy surface has been obtained for the ground electronic state of the hydrogen cyanide molecule via a multiproperty fit to ab initio energies and rovibrational data. This includes 106 rovibrational levels and 2313 discrete points, which are fit with a rmsd of 4 cm(-1) and 2.42 kcal mol(-1), respectively, and seven zero first-derivatives that are reproduced at three stationary points. Since the potential also describes accurately the appropriate asymptotic limits at the various dissociation channels, it is commended both for the simulation of rovibrational spectra and reaction dynamics.
Varandas
A J C
AJ
Departamento de Química, Universidade de Coimbra 3004-535 Coimbra, Portugal.
Rodrigues
S P J
SP