Transferability of pairwise atom potential parameters a test on the structural calculation of the glyoxal Ar complex isomers
| Autor: | Luc Lapierre, Paul DeROSE, Hai-Lung Dai |
|---|---|
| Rok vydání: | 1996 |
| Předmět: |
Electron density
Chemistry Biophysics Ab initio Chromophore Condensed Matter Physics symbols.namesake Excited state Physics::Space Physics Atom symbols Astrophysics::Solar and Stellar Astrophysics Physical and Theoretical Chemistry Atomic physics van der Waals force Anisotropy Molecular Biology Pair potential |
| Zdroj: | Molecular Physics. 89:1223-1244 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/002689796173147 |
| Popis: | The pairwise atom potential approach for calculating intermolecular potential energy surfaces is tested on the glyoxal–Ar complex with three isomeric structures Potential parameters of the Ar–H, Ar–C and Ar–O pairs were extracted from fittings to the experimentally determined H2–Ar and CO2–Ar potential surfaces It is found that when an anisotropic term reflecting the π electron distribution in the CO chromophore is added the pair potential calculation can generate three potential minima with reasonable energies and van der Waals stretching frequencies mimicking the three experimentally observed structures The electronically excited complex parameters extracted from an ab initio calculation done for H2CO(A)–Ar can predict the shift of the Ar position upon electronic excitation of glyoxal These observations indicate the transferability of properly determined pair potential parameters from one molecular system to another and the importance of anisotropy which reflects the electron density spatial distributio... |
| Databáze: | OpenAIRE |
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