信息理论和二元原子分子的热力学特性使用分子潜力
M C Onyeaju1,2, E Omugbe3, C A Onate4
1Theoretical Physics Group, Department of Physics, University of Port Harcourt, Choba, Rivers State, Nigeria. michael.onyeaju@uniport.edu.ng.
Journal of molecular modeling
|September 12, 2023
概括
这项研究解决了分子波方程,以分析二原子分子的信息理论测量和热力学特性. 结果证实了海森伯格的结果.
科学领域:
- 量子化学 是一个量子化学.
- 统计力学 统计力学
- 信息理论 信息理论
背景情况:
- 分子具有多样化的工业应用,需要准确的量子力学描述.
- 了解分子行为需要解决具有适当潜力的非相对论波动方程.
- 信息理论措施提供了对量子系统的洞察力,补充了传统分析.
研究的目的:
- 为了获得与分子潜力的非相对论波方程的闭式解决方案.
- 调查信息理论措施 (Shannon和Renyi) 和海森堡的不确定性原则.
- 计算二元原子分子的热力学特性并验证理论不等式.
主要方法:
- 解决波形方程的尼基福罗夫-乌瓦罗夫方法.
- 在位置和动量空间中计算预期值.
- 波桑总和用于推导振动分区函数.
- 使用Maple 18软件进行数值计算.
主要成果:
- 对于有约束状态的封闭形式的解决方案得到了推导.
- 计算了Shannon和Renyi的热密度,并验证了不平等.
- 热力学函数 (例如分区函数) 为H2,N2,O2和HF计算.
- 通过期望值证实了海森堡的不确定性原则.
- 振动能量与文学价值观有很好的一致性.
结论:
- 这项研究成功地将尼基福罗夫-乌瓦罗夫方法应用于分子系统.
- 信息理论测量和热力学特性提供了对分子行为的全面理解.
- 这些发现证实了量子力学的基本原理和二元原子分子的不平等的有效性.
- 香农,雷尼和海森伯格不等式的最低极限是基本状态的特征.
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