Solving the Schroedinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry
Solving the Schroedinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry
复制标题
用自由补变分理论求解氢分子薛定谔方程：基本精确的势能曲线以及π对称基态和激发态的振动能级
DOI：
10.1039/d0cp01492c
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发表时间：
2020
影响因子：
3.3
通讯作者：
Hiroshi Nakatsuji
中科院分区：
文献类型：
--
作者：
Yusaku I. Kurokawa;Hiroyuki Nakashima;Hiroshi Nakatsuji
根据先前对双稳态的研究（Phys.Chem.Chem.Phys.，2019，21，6327），我们使用自由补（FC）变分法求解了基态和激发态氢分子的薛定谔方程（SE）。该方法是一种通用的方法来解决SE：所获得的能量是高度准确的，势能曲线正确地解离。计算的能量是精确能量的上限，并且在任何距离处的波函数总是与本研究中计算的不同状态的波函数正交和Hamilton正交。利用基本精确的势能曲线，通过求解振动薛定谔方程，计算了各态的振动能级。
Following a previous study of the Σ states (Phys. Chem. Chem. Phys., 2019, 21, 6327), we solved the Schrödinger equation (SE) of the hydrogen molecule in the ground and excited Π states using the free complement (FC) variational method. This method is a general method to solve the SE: the energies obtained are highly accurate and the potential energy curves dissociate correctly. The calculated energies are upper bound to the exact energies, and the wave functions at any distance are always orthogonal and Hamiltonian-orthogonal to those in the different states calculated in this study. Using the essentially exact potential energy curves, the vibrational energy levels of each state were calculated by solving the vibrational Schrödinger equation.