Pair‐Correlation Effects in a System of Coupled Rotators
| Autor: | Hubert M. James, W. C. Tait |
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| Rok vydání: | 1964 |
| Předmět: | |
| Zdroj: | The Journal of Chemical Physics. 41:1937-1946 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.1726186 |
| Popis: | Orientational transitions in systems of coupled molecular rotators have previously been treated by methods that take account of pair‐correlation effects, but only in the case of molecules with axial symmetry coupled by forces that do not depend on the direction of the line of centers between molecules. The theory is here generalized to the case of direction‐dependent couplings. The resulting integral equations are treated by expanding in powers of Tb/T and 1/z, where Tb is the branching temperature of the ordered solution under consideration, and z is the number of next neighbors to which a molecule is coupled. The zero‐order solution of the problem is related to the solution in the internal‐field approximation. The first‐order correction for pair‐correlation effects is determined by an integral equation. The theory is applied to the James—Keenan model of solid methane, for which the integral equation is easily solved. Inclusion of the first‐order pair‐correlation correction increases the estimated octopo... |
| Databáze: | OpenAIRE |
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