Recalibrated double many-body expansion potential energy surface and dynamics calculations for HN2.
A single-sheeted double many-body expansion potential energy surface is reported for the lowest doublet state of HN2 by fitting additional multireference configuration interaction energies in the N...NH channel. A stratified analysis of the root-mean-squared error indicates an accuracy superior to that achieved for the previously reported form. Detailed dynamical tests are also performed for the N + NH reaction using both the quasi-classical trajectory method and the capture theory, and the results are compared with available empirical data. The vibrational resonances of the HN2 metastable radical are also calculated and compared with previous theoretical predictions.
Caridade
P J S B
PJ
Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
Poveda
L A
LA
Rodrigues
S P J
SP
Varandas
A J C
AJ