Узагальнений потенціал Стілінджера і Девіда
We present an improved version of the Stillinger–David polarization potential of the intermolecular interaction in water. A clear algorithm of construction of a function describing the oxygen-hydrogen interaction in water molecules is formulated. A new approach to the modeling of a function screenin...
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| Дата: | 2022 |
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| Автор: | |
| Формат: | Стаття |
| Мова: | Ukrainian English |
| Опубліковано: |
Publishing house "Academperiodika"
2022
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| Теми: | |
| Онлайн доступ: | https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2022117 |
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| Назва журналу: | Ukrainian Journal of Physics |
Репозитарії
Ukrainian Journal of Physics| Резюме: | We present an improved version of the Stillinger–David polarization potential of the intermolecular interaction in water. A clear algorithm of construction of a function describing the oxygen-hydrogen interaction in water molecules is formulated. A new approach to the modeling of a function screening the charge-dipole interaction on small distances is developed. To describe thelong-range asymptotics of the intermolecular potential, the bare Stillinger–David potential is supplemented by a term related to theinteraction of dipole moments of oxygen ions. In addition, we introduce a term involving a deformation of the electron shells of oxygen ions to the polarization component. These corrections allow us to successfully reproduce all essential results of quantummechanical calculations of the interaction energy for water molecules obtained by Clementi. Analyzing the behavior of the dipolemoment of a water molecule as a function of the intermolecular distance, we obtain the estimate of irreducible two-particle effects in water. |
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