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HNO3−NHx, H2SO4−NHx, CH(O)OH−NHx, and CH3C(O)OH−NHx complexes and their role in the formation of condensation nuclei
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10.1063/1.3664302
/content/aip/journal/jcp/135/24/10.1063/1.3664302
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/24/10.1063/1.3664302

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

EPDMs for the H2SO4−NH3 and HNO3−NH3 complexes, shown with surface contour resolution of 0.002 e/a.u.3

Image of FIG. 3.
FIG. 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).

Image of FIG. 4.
FIG. 4.

Lowest energy NHx-acid complexes optimized at the MP2(full)/6-311++G(3df,3pd).

Image of FIG. 5.
FIG. 5.

EPDMs for the H2SO4−NHx and HNO3−NHx complexes, shown with surface contour resolution of 0.002 e/a.u.3

Image of FIG. 6.
FIG. 6.

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.

Tables

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Table I.

Summary of the major stabilizing NBO interactions between HNO3 and NHx.

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Table II.

NBO descriptors showing net intermolecular charge transfer (ΔQ B→A ), bond ionicity (i AH), and the (P)NBO overlap integrals for attractive nBAH* (S *) interactions.

Generic image for table
Table III.

Geometric parameters for the NHx-acid complexes.

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Table IV.

Binding energies (kcal/mol) of the NHx-acid complexes. Energies are zero-point energy and BSSE corrected.

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Table V.

Gibb's free energy of formation for the NHx-acid complexes, as determined at the MP2(full)/6-311++G(3df,3pd) computational level.

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Table VI.

Equilibrium and dissociation constants for the NHx-acid complexes.

Generic image for table
Table VII.

Lifetime and collisional frequencies for the NHx-acid complexes.

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/content/aip/journal/jcp/135/24/10.1063/1.3664302
2011-12-27
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: HNO3−NHx, H2SO4−NHx, CH(O)OH−NHx, and CH3C(O)OH−NHx complexes and their role in the formation of condensation nuclei
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/24/10.1063/1.3664302
10.1063/1.3664302
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