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Details van artikel 9 van 19 gevonden artikelen
| Titel: |
Investigation of the orientational correlation of the molecules in liquid H2S with reverse Monte Carlo simulation |
| Auteur: |
JEDLOVSZKY, PAL |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 93 (1998) nr. 6 pagina's 939-946 |
| Jaar: |
1998-04-20 |
| Inhoud: |
Reverse Monte Carlo simulation of liquid H2S has been performed on the basis of an X-ray and a neutron diffraction experiment, and the resulting structure is analysed in detail. Partial pair correlation functions, spatial distribution of the molecules around each other and the preferred relative orientation of the nearest neighbours are investigated. The orientational correlation of the molecules is discussed in terms of the coefficients of the spherical harmonic expansion of the orientational pair correlation function. It is found that H2S is not a closely packed liquid: the average first-shell coordination number of the molecules is about 8. This is found to be a direct consequence of the molecular shape, i.e., the excluded volume of the H atoms prevents the central molecule from being surrounded by more first-shell neighbours. The relative orientation of the molecules is found to be almost completely uncorrelated. Moreover, even the existing small correlation is confined to a rather small distance range and vanishes beyond about the third nearest neighbour. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 9 van 19 gevonden artikelen
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