论文标题
MC-Qtaim分析揭示了相干量子超级丙醛中的异国键
The MC-QTAIM analysis reveals an exotic bond in the coherently quantum superposed Malonaldehyde
论文作者
论文摘要
丙二醛分子的两个氧原子之间的质子具有有效的双孔电位，其中质子波函数在两个孔之间被定位。本文中，我们采用了分子分配方案中原子原子的最先进的多组分量子理论，以从马诺醛的超级启动波动率中获得分子结构，即分子和键网网络中的原子。与熟悉的马洛醛的夹紧proton刻画相反，质子形成氢盆地，因为氢盆地氢盆地消失了，而两个新型的混合氧气 - 氢盆地则出现，而质子种群在两个盆地之间的分布均匀。由于前所未有的机制，混合盆地之间的相互作用正在稳定。这涉及一个盆地中一个蛋白质密度的稳定经典库仑相互作用，而另一个盆地中的一电子密度。这种稳定机制产生了化学中已知的键合模式的键。
The proton between the two oxygen atoms of the malonaldehyde molecule experiences an effective double-well potential in which the proton wavefunction is delocalized between the two wells. Herein we employed the state-of-the-art multi-component quantum theory of atoms in molecules partitioning scheme to obtain the molecular structure, i.e. atoms in molecules and bonding network, from the superposed ab initio wavefunctions of malonaldehyde. In contrast to the familiar clamped-proton portrayal of malonaldehyde, in which the proton forms a hydrogen basin, for the superposed states the hydrogen basin disappears and two novel hybrid oxygen-hydrogen basins appear instead, with an even distribution of the proton population between the two basins. The interaction between the hybrid basins is stabilizing thanks to an unprecedented mechanism. This involves the stabilizing classical Coulomb interaction of the one-proton density in one of the basins with the one-electron density in the other basin. This stabilizing mechanism yields a bond foreign to the known bonding modes in chemistry.
