| Autor: |
Lozano, N. B. Huamán, Stassen, H. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 3/28/2009, Vol. 130 Issue 12, p124504, 7p, 2 Charts, 5 Graphs |
| Abstrakt: |
The time correlation function for the induced dipole moment in liquid methane was computed from molecular dynamics computer simulations for a thermodynamic state at a temperature of 122.2 K and density of 25.34 mol/l. We included first-order induction mechanisms from the electric fields emanated by octupole and hexadecapole moments, their field gradients, as well as electronic superposition. The octupole-induced dipole represents the most important contribution to the far-infrared absorption spectrum. However, additional mechanisms are important for absorption in liquid methane. By comparing the computed absorption line shape with the experimental spectrum, we found a very satisfactory agreement between the two if we account for detailed balancing. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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