| Autor: |
Tulegenov, Akyl S., Wheatley, Richard J., Hodges, Matthew P., Harvey, Allan H. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 3/7/2007, Vol. 126 Issue 9, p094305, 11p, 2 Diagrams, 6 Charts, 8 Graphs |
| Abstrakt: |
The authors construct a rigid-body (five-dimensional) potential energy surface for the water-nitrogen complex using the systematic intermolecular potential extrapolation routine. The intermolecular potential is then extrapolated to the limit of a complete basis set. An analytic fit of this surface is obtained, and, using this, the global minimum energy is found. The minimum is located in an arrangement in which N2 is near the H atom of H2O, almost collinear with the OH bond. The best estimate of the binding energy is 441 cm-1 (1 cm-1≈1.986 43×10-23 J). The extrapolated potential is then used to calculate the second cross virial coefficient over a wide temperature range (100–3000 K). These calculated second virial coefficients are generally consistent with experimental data, but for the most part the former have smaller uncertainties. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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