论文标题
关于冷冻核的不可能
On the impossibility of frozen nuclei
论文作者
论文摘要
许多分子“量子”理论,例如“量子化学”,掩盖了它们实际上是量子古典方法 - - 它们是经典地对待一组分子自由度,而其余的自由度则遵循量子力学定律。我们表明,通常在分子控制群落中使用的突出的“冷冻核近似”是这种理论还原的另一个例子:它将分子的核视为经典颗粒。在这里,我们证明了核的量子性质的无知对分子的理论描述具有深远的影响。我们分析了具有相同核的可行排列的定向和对齐的刚性分子的对称性,并显示:固定核的假设对应于局部状态,如果存在稳定的核旋转异构体的存在是对受控分子的合理假设,则无法创建。对包含相同核的分子的研究结果必须重新评估并适当地抗对称,因为对于这种分子,冷冻核的前提本质上是错误的:分子波函数必须遵守双旋转态 - 统计量二次。
Many molecular "quantum" theories, like "quantum chemistry", conceal that they are actually quantum-classical approaches---they treat one set of molecular degrees of freedom classically while the remaining degrees of freedom follow the laws of quantum mechanics. We show that the prominent "frozen-nuclei approximation", which is often used in molecular control communities, is a further example for such theory reduction: It treats the nuclei of the molecule as classical particles. Here, we demonstrate that the ignorance about the quantum nature of nuclei has far-reaching consequences for the theoretical description of molecules. We analyse the symmetry of oriented and aligned rigid molecules with feasible permutations of identical nuclei and show: The presumption of fixed nuclei corresponds to a localized state that is impossible to create if the existence of stable nuclear spin isomers is a justifiable assumption for the controlled molecule. The results of studies on molecules containing identical nuclei have to be re-evaluated and properly anti-symmetrised, because for such molecules the premise of frozen nuclei is inherently wrong: Molecular wave functions have to obey the spin-statistics theorem twice.