MP2(full)/6-311++G(3df,3pd) optimized structures for the H2SO4−NH3 and HNO3−NH3 complexes. Hydrogen bond lengths and angles for each complex are listed along with the change in the acid-O—H bond length.
EPDMs for the H2SO4−NH3 and HNO3−NH3 complexes, shown with surface contour resolution of 0.002 e/a.u.3
2D-(P)NBO contour maps of the primary NBO interaction for each complex. The contours of the O4⋅⋅⋅H10−N8 and O5⋅⋅⋅H7−N6 are also included (bottom half).
Lowest energy NHx-acid complexes optimized at the MP2(full)/6-311++G(3df,3pd).
EPDMs for the H2SO4−NHx and HNO3−NHx complexes, shown with surface contour resolution of 0.002 e/a.u.3
2D-(P)NBO contour maps of the leading interactions between NHx and the corresponding acid. The second-order perturbative stabilization energy for each interaction is listed in parenthesis. The orbital overlap integral sum is also listed for each interaction.
Summary of the major stabilizing NBO interactions between HNO3 and NHx.
NBO descriptors showing net intermolecular charge transfer (ΔQ B→A ), bond ionicity (i AH), and the (P)NBO overlap integrals for attractive nB-σAH* (S nσ*) interactions.
Geometric parameters for the NHx-acid complexes.
Binding energies (kcal/mol) of the NHx-acid complexes. Energies are zero-point energy and BSSE corrected.
Gibb's free energy of formation for the NHx-acid complexes, as determined at the MP2(full)/6-311++G(3df,3pd) computational level.
Equilibrium and dissociation constants for the NHx-acid complexes.
Lifetime and collisional frequencies for the NHx-acid complexes.
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