Schemmel, Dominik and Schuetz, Martin (2010) Molecular aniline clusters. I. The electronic ground state. JOURNAL OF CHEMICAL PHYSICS, 132 (17): 174303. ISSN 0021-9606,
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The aniline dimer and trimer are investigated in their electronic ground state. The potential energy surface was thoroughly searched for low lying minima by applying global optimizations on a model potential, which is recalibrated on-the-fly by ab initio calculations (spin-component-scaled LMP2) at relevant configurations. The most stable structure of the dimer corresponds to a head-to-tail arrangement with both aniline monomers being nearly equivalent. DFT-SAPT calculations reveal that the interaction energy is dominated by van der Waals dispersion, which is of comparable size as for the benzene dimer, but with a much larger total interaction energy than for the latter. The global minimum of the aniline trimer corresponds to a hydrogen bonding arrangement involving three directional NH-N hydrogen bonds, with the individual monomers being clearly distinguishable. Nonadditive three-body dispersion contributions appear to play a minor role for the trimer. (c) 2010 American Institute of Physics. [doi: 10.1063/1.3419505]
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PLESSET PERTURBATION-THEORY; DENSITY FITTING APPROXIMATIONS; GLOBAL GEOMETRY OPTIMIZATION; TRIPLES CORRECTION T; BASIS-SETS; AB-INITIO; MODEL POTENTIALS; WAVE-FUNCTIONS; SPECTROSCOPY; ALGORITHM; ab initio calculations; density functional theory; ground states; hydrogen bonds; molecular configurations; molecular electronic states; organic compounds; perturbation theory; potential energy surfaces |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 30 Jul 2020 11:21 |
| Last Modified: | 30 Jul 2020 11:21 |
| URI: | https://pred.uni-regensburg.de/id/eprint/24739 |
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