Solution of the Schrödinger equation by a spectral method II: Vibrational energy levels of triatomic molecules

摘要: The spectral method utilizes numerical solutions to the time‐dependent Schrodinger equation generate energy eigenvalues and eigenfunctions of time‐independent equation. Accurate wave functions ψ(r, t) are generated by split operator FFT method, correlation function 〈ψ(r, 0) ‖ ψ(r, t)〉 is computed integration. Fourier analysis this reveals a set resonant peaks that correspond stationary states system. Analysis location these with high accuracy. Additional transforms respect time eigenfunctions. Previous applications were two‐dimensional potentials. In paper obtained presented for vibrational three‐dimensional Born–Oppenheimer potentials applicable SO2, O3, H2O. compared results variational method. It concluded an accurate tool treating variety practical