Frank Irmgard
Theoretical Chemistry, Leibniz University Hannover, Callinstr. 3A, 30167 Hannover, Germany.
Molecules. 2023 Sep 6;28(18):6454. doi: 10.3390/molecules28186454.
The assumption that nuclear motion is classical explains many phenomena. The problems of Schrödinger's cat and the EPR paradoxon do not exist in a perfectly deterministic theory. All it needs is to describe nuclear motion classically right from the beginning. To establish this simple idea, it must be tested for as many examples as possible. In the present paper, we use ab initio molecular dynamics to investigate the infrared spectrum of a 'magic' protonated water cluster H3O+(H2O)20 which exhibits some features that were believed to afford a quantum treatment of nuclear motion. The role of the temperature in contrast to a quantum mechanical description is discussed.
认为核运动是经典的这一假设解释了许多现象。在一个完全确定性的理论中，薛定谔的猫和EPR悖论的问题并不存在。所需要的只是从一开始就经典地描述核运动。为了确立这个简单的想法，必须对尽可能多的例子进行检验。在本文中，我们使用从头算分子动力学来研究一个“神奇”的质子化水簇H3O+(H2O)20的红外光谱，该水簇展现出一些被认为需要对核运动进行量子处理的特征。讨论了与量子力学描述相比温度的作用。
