Extension of the correlation functions of molecular dynamics simulations using the reference interaction site model theory for diatomic molecules
The correlation functions obtained by molecular dynamics (MD) simulations for diatomic molecules were extended using the reference interaction site model (RISM) theory. The Lennard-Jones (LJ) and Coulomb potentials were employed as interaction potentials. For short-range, the radial distribution fun...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2025-03-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0252268 |
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