On the structure of the H 2 CO-HNO dimer: Planar or orthogonal?
| Autor: | Alfred Karpfen |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
010304 chemical physics
Chemistry Hydrogen bond Dimer Anharmonicity Ab initio Formaldehyde 010402 general chemistry Condensed Matter Physics Photochemistry 01 natural sciences Biochemistry 0104 chemical sciences Blueshift Crystallography chemistry.chemical_compound Molecular vibration 0103 physical sciences Potential energy surface Physics::Atomic and Molecular Clusters Physics::Chemical Physics Physical and Theoretical Chemistry Astrophysics::Galaxy Astrophysics |
| Zdroj: | Computational and Theoretical Chemistry. 1108:10-17 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2017.02.031 |
| Popis: | The potential energy surface of the dimer formed between formaldehyde and nitrosyl hydride has been investigated theoretically at the MP2 and CCSD(T) levels using several extended basis sets. Six low-lying minima, all with Cs symmetry, were detected. Two of them are planar, four are non-planar. All dimers display geometry changes and vibrational frequency shifts characteristic for a formyl group engaged in hydrogen bonding: red shifts of C O stretches and blue shifts of C H stretches. In five of the dimers the N H stretching frequency is also blue-shifted, but in one structure the blue shift vanishes, when applying harmonic vibrational analysis. Including anharmonic effects, all N H stretches are blue shifted. The two most stable structures are nearly equienergetic and are reminiscent of the minima encountered in the formaldehyde dimer. |
| Databáze: | OpenAIRE |
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