Repulsive double many-body expansion potential energy surface for the reactions N(4S)+H2<-->NH(X3Sigma-)+H from accurate ab initio calculations.
A single-sheeted DMBE potential energy surface is reported for the reactions N(4S)+H2<-->NH(X3Sigma-)+H based on a fit to accurate multireference configuration interaction energies. These have been calculated using the aug-cc-pVQZ basis set of Dunning and the full valence complete active space wave function as reference, being semi-empirically corrected by scaling the two-body and three-body dynamical correlation energies. The topographical features of the novel global potential energy surface are examined in detail, including a conical intersection involving the two first 4A'' potential energy surfaces which has been transformed into an avoided crossing in the present single-sheeted representation.
Poveda
L A
LA
Departamento de Química, Universidade de Coimbra, 3004-535, Coimbra, Portugal.
Varandas
A J C
AJ
D000465:Algorithms; D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D009584:Nitrogen / Q000737:chemistry*; D013455:Sulfur / Q000737:chemistry*; D013816:Thermodynamics
D013455:Sulfur; D006859:Hydrogen; D009584:Nitrogen