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| Titel: |
Intermolecular potential and equilibrium orientational states for dimers of non-polar molecules |
| Auteur: |
ROZENBAUM, V.M. MEBEL, A.M. LIN, S.H. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 99 (2001) nr. 22 pagina's 1883-1897 |
| Jaar: |
2001-11-20 |
| Inhoud: |
The anisotropic intermolecular potential V(r ø1 ø2 ϕ) of two non-polar molecules, with its arbitrary coefficients represented by the functions of the intermolecular distance r, is formulated and analytically minimized in the angular variables ø1, ø2 and ϕ = ϕ1 -ϕ2. In terms of multipole expansion, the explicit form of these coefficients is strictly specified by the constants of quadrupole, dispersion, and repulsive interactions of two non-polar molecules. These coefficients are also obtainable from basic orientational configurations computed by ab initio methods. As a result, the intermolecular potential V(r) can be found and equilibrium orientational states can be characterized at each value of r. An analysis of literature data for the H2, N2, and O2 dimers together with ab initio calculations of V(r, ø1, ø2 ϕ) for the H2 and N2 dimers (performed by the MP2 and CCSD(T) methods with the cc-aug-pvqz basis set) demonstrate that the analytical form proposed for the angular dependence of V and the result of its minimization are helpful in revealing intermediate orientational phases in which angular variables change continuously with r, and the function V(r) has regions with a mild slope. One such phase with ø1 = ø2, ϕ = 0 has been found to correspond to the global minimum of the N2 dimer. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 18 van 43 gevonden artikelen
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