Van Hooydonk G
Department of Library Sciences, Ghent University, Belgium.
Spectrochim Acta A Mol Biomol Spectrosc. 2000 Nov 1;56A(12):2273-331. doi: 10.1016/s1386-1425(00)00298-5.
Following recent work in search for a universal function (Van Hooydonk, Eur. J. Inorg. Chem., (1999), 1617), we test four symmetric +/- a(n)Rn potentials for reproducing molecular potential energy curves (PECs). Classical gauge symmetry for 1/R-potentials results in generic left right asymmetric PECs. A pair of symmetric perturbed Coulomb potentials is quantitatively in accordance with observed PECs. For a bond, a four-particle system, charge inversion (a parity effect, atom chirality) is the key to explain this shape generically. A parity adapted Hamiltonian reduces from ten to two terms and to a soluble Bohr-like formula, a Kratzer (1 - Re/R)2 potential. The result is similar to the combined action of spin and wave function symmetry upon the Hamiltonian in Heitler-London theory. Analytical perturbed Coulomb functions varying with (1 - Re/R) scale attractive and repulsive branches of PECs for 13 bonds H2, HF, LiH, KH, AuH, Li2, LiF, KLi, NaCs, Rb2, RbCs, Cs2 and I2 in a single straight line. The 400 turning points for 13 bonds are reproduced with a deviation of 0.007 A at both branches. For 230 points at the repulsive side, the deviation is 0.003 A. The perturbed electrostatic Coulomb law is a universal molecular function. Ab initio zero molecular parameter functions give PECs of acceptable quality, just using atomic ionisation energies. The function can be used as a model potential for inverting levels and gives a first principle's comparison of short- and long-range interactions, important for the study of cold atoms. Wave-packet dynamics, femto-chemistry applied to the crossing of covalent and ionic curves, can provide evidence for this theory. We anticipate this scale/shape invariant scheme applies to smaller scales in nuclear and high-energy particle physics. For larger gravitational scales (Newton 1/R potentials), problems with super-unification are discussed. Reactions between hydrogen and antihydrogen, feasible in the near future, will probably produce normal H2.
继最近在寻找通用函数方面的工作(范·霍伊东克,《欧洲无机化学杂志》,(1999 年),1617 页)之后,我们测试了四种对称的±a(n)Rn 势,以重现分子势能曲线(PEC)。1/R 势的经典规范对称性导致一般的左右不对称 PEC。一对对称的微扰库仑势在定量上与观测到的 PEC 一致。对于一个键,一个四粒子系统,电荷反转(一种宇称效应,原子手性)是总体上解释这种形状的关键。一个宇称适配的哈密顿量从十项减少到两项,并简化为一个可求解的类玻尔公式,即克拉策(1 - Re/R)2 势。结果类似于海特勒 - 伦敦理论中自旋和波函数对称性对哈密顿量的联合作用。解析的随(1 - Re/R)变化的微扰库仑函数在一条直线上描绘了 13 个键 H2、HF LiH、KH、AuH、Li2、LiF、KLi、NaCs、Rb2、RbCs、Cs2 和 I2 的 PEC 的吸引和排斥分支。13 个键的 400 个转折点在两个分支处的重现偏差为 0.007 Å。对于排斥侧的 230 个点,偏差为 0.003 Å。微扰静电库仑定律是一个通用的分子函数。从头算零分子参数函数仅使用原子电离能就能给出质量可接受的 PEC。该函数可作为用于反转能级的模型势,并给出短程和长程相互作用的第一原理比较,这对冷原子的研究很重要。波包动力学,即应用于共价和离子曲线交叉的飞秒化学,可以为该理论提供证据。我们预计这种尺度/形状不变方案适用于核物理和高能粒子物理中的较小尺度。对于更大的引力尺度(牛顿 1/R 势),讨论了超统一的问题。氢与反氢之间的反应在不久的将来是可行的,可能会产生正常的 H2。