错误:搜索内容不能为空,请输入英文关键词
错误:关键词超出字数限制,请精简
高级检索

Quantum model of a water nano-snowflake with molecule rotation

  • Yu. I. Ozhigov,
  • Wanshun Li

摘要

A water nano-snowflake consists of 6 water molecules, connected by hydrogen bonds into a regular hexagon. Assuming that the oxygen atoms are fixed at its vertices, we allow quantum tunnelling of each molecule between three positions which differ in potential energy. By considering tunnelling barriers to be equal, we find the ground state of the nano-snowflake and its probability among all other spatial positions of water molecules. We find the difference between probabilities of the canonical position and other positions, as well as its dependence on the tunnelling barrier. The analysis is carried out only by the potentials, without taking into account the dynamics of the nano-snowflake formation. The proposed method may be applied to any stationary macromolecule, and allows to find the theoretical sizes of barriers by the probabilities of final states of the macromolecule after its complete cooling, found in the experiment