Solvation structures of the 18-crown-6 in carbon tetrachloride as studied by Monte-Carlo simulation based on ab initio potential models
Solvation structure of the 18-crown-6 molecule in carbon tetrachloride (CCl4) was investigated by Monte-Carlo simulation technique using ab initio pair potential function. The 18-crown-6-CCl4and the CCl4-CCl4pair potential functions were constructed from sets of interaction energies computed quantum...
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| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Published: |
2018
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| Subjects: | |
| Online Access: | https://repository.li.mahidol.ac.th/handle/123456789/23161 |
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| Institution: | Mahidol University |