Pollak Eli
Chemical and Biological Physics Department, Weizmann Institute of Science, 76100 Rehovoth, Israel.
J Chem Phys. 2024 Jul 21;161(3). doi: 10.1063/5.0220517.
The modified version of second and fourth order vibrational perturbation theory, whereby the Euclidean action for tunneling is computed on the inverted potential at a shifted energy that is ℏ2 dependent, is applied to a symmetric double well quartic potential. The mean energies of the doublets in each well are also computed using vibrational perturbation theory. Results show that the modified vibrational perturbation theory significantly improves the estimates of tunneling splitting energies both for the ground state and for excited state doublets.
二阶和四阶振动微扰理论的改进版本，即通过在与ℏ²相关的移位能量下的反转势上计算隧穿的欧几里得作用，被应用于对称双阱四次势。每个阱中双重态的平均能量也使用振动微扰理论进行计算。结果表明，改进的振动微扰理论显著提高了基态和激发态双重态的隧穿分裂能估计值。
