ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Starting from the results of a recent ion–molecule reactive scattering experiment [Tosi et al., J. Chem. Phys. 100, 4300 (1994)], a precise estimate of the upper bound for the heat of formation of NH+ has been derived [ΔHf,0(NH+)≤17.175±0.006 eV], and from this, upper and lower bounds for the heat of formation of NH and for the dissociation energies of NH+ (X 2Π and a 4Σ− states) and NH (X 3Σ−), respectively. In order to verify the degree of accuracy attainable on the theoretical counterpart for these systems, high level ab initio computations, using extended multireference configuration interaction expansion and recently developed core-valence correlation consistent basis sets [Woon et al., J. Chem. Phys. 103, 4572 (1995)], have been also performed, comparing the results with the corresponding values estimated from the experimental data and previous theoretical literature values. © 1997 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.474102
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