Димерiзацiя молекул води. Моделювання мiжмолекулярної взаємодiї на основi мультипольного потенцiалу
The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole–quadrupole and dipole–octupole terms. All main equilibrium parameters of the dimer are obtained: its geometry, grou...
Збережено в:
| Дата: | 2018 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Publishing house "Academperiodika"
2018
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| Теми: | |
| Онлайн доступ: | https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2018293 |
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| Назва журналу: | Ukrainian Journal of Physics |
Репозиторії
Ukrainian Journal of Physics| Резюме: | The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole–quadrupole and dipole–octupole terms. All main equilibrium parameters of the dimer are obtained: its geometry, ground-state energy, dipole and quadrupole moments, vibration frequencies, etc. They are thoroughly compared with those obtained in quantum chemical calculations and from spectroscopic data. The efficiency of the present model potentials is discussed. A new viewpoint on the nature of the hydrogen bond is presented. The results of studies are thoroughly compared with the spectroscopic and computer simulation data. |
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