HNO3−NHx, H2SO4−NHx, CH(O)OH−NHx, and CH3C(O)OH−NHx complexes and their role in the formation of condensation nuclei

Clark, Jared; Kumbhani, Sambhav; Hansen, Jaron C.; Francisco, Joseph S.

doi:doi:10.1063/1.3664302

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Rotational and vibrational energy transfer in vibrationally excited acetylene at energies near 6560 cm⁻¹

Collisional energy transfer kinetics of vibrationally excited acetylene has been examined for states with internal energies near 6560 cm−1. Total population removal rate constants were determined for selected rotational levels of the (1,0,1,00,00) and (0,1,1,20,00) states. Values in the range of (10–18) × 10−10 cm3 s−1 were obtained. Measurements of state-to-state rotational energy transfer rate constants were also carried out for these states. The rotational energy transfer kinetics was found t...

Zero kinetic energy photoelectron spectroscopy of jet cooled benzo[a]pyrene from resonantly enhanced multiphoton ionization

We report zero kinetic energy (ZEKE) photoelectron spectroscopy of benzo[a]pyrene (BaP) via resonantly enhanced multiphoton ionization (REMPI). Our analysis concentrates on the vibrational modes of the first excited state (S1) and those of the ground cationic state (D0). Similar to pyrene, another peri-condensed polycyclic aromatic hydrocarbon we have investigated, the first two electronically excited states of BaP exhibit extensive configuration interactions. However, the two electronic states ...

The formation of sulfuric acid (H₂SO₄), nitric acid (HNO₃), acetic acid (CH₃C(O)OH), and formic acid (HC(O))H) complexes with ammonia (NH₃), amidogen radical (NH₂), and imidogen radical (NH) was studied using natural bond orbital calculations. The equilibrium structures, binding energies, and harmonic frequencies were calculated for each acid-NH_x complex using hybrid density functional (B3LYP) and second-order Møller-Plesset perturbation approximation methods with the 6-311++G(3df,3pd) basis set. The results presented here suggest that the effect of NH₂ on the formation of new condensation nuclei will be similar to that of NH₃, but to a lesser degree and confined primarily to complexes with H₂SO₄ and HNO₃. The NH radical is not expected to play a significant role in the formation of new atmospheric condensation nuclei.

Article Outline

INTRODUCTION
METHODS
RESULTS AND DISCUSSION
1. Calibration structures
2. NH _x −acid complexes
3. Equilibrium structures
4. Binding energies
5. Electron density difference maps
6. Orbital overlap diagrams
THERMODYNAMICS
1. Gibb's free energy
2. Equilibrium and dissociation constants
3. Lifetime and collisional frequency
CONCLUSIONS

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KEYWORDS and PACS

Keywords

ammonia, binding energy, condensation, density functional theory, free radical reactions, hydrogen compounds, molecular configurations, orbital calculations, organic compounds, perturbation theory

PACS

82.30.Cf

Atom and radical reactions; chain reactions; molecule-molecule reactions
33.15.Bh

General molecular conformation and symmetry; stereochemistry
33.15.Ry

Ionization potentials, electron affinities, molecular core binding energy
31.15.E-

Density-functional theory
31.15.am

Relativistic configuration interaction (CI) and many-body perturbation calculations

ARTICLE DATA

Digital Object Identifier

http://dx.doi.org/10.1063/1.3664302

PUBLICATION DATA

ISSN

0021-9606 (print)

1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef

American Institute of Physics

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