Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2
The Journal of Physical Chemistry A2007Vol. 111(7), pp. 1172–1178
Citations Over TimeTop 12% of 2007 papers
Abstract
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.
Related Papers
- → A potential energy surface for the ground state of formaldehyde, H2CO(1A1)(1980)38 cited
- → O2H isomerization: potential energy surface topography and classical dynamical study(1992)13 cited
- → On the role of autoionizing and autodetaching states in the excitation of metastable levels in the autoionizing energy region: helium(1994)4 cited
- → Three Dimensional Potential Energy Surface For The F3(2021)1 cited
- Electron impact excitation from metastable states of Helium and Neon(1993)