Chemical Physics Letters, Vol.658, 347-353, 2016
Non-adiabatic electron-proton couplings in H-2 by floating Gaussian method
Time-dependent electron-nuclear wave functions of H-2 were described by the floating Gaussian method. The equations of motion for the parameters that specify the wave functions are explicitly derived. By the imaginary time propagation, the ground-state wave functions were obtained. Five high frequency components appearing in the Fourier transformed spectra of the squared inter-particle distances were ascribed to the motion of electrons, and the two lowest frequency components among the five were identified as those representing coupling of the motions of electrons and nuclei. (C) 2016 Elsevier B.V. All rights reserved.
Keywords:Electron-nuclear wave function;Floating Gaussian basis function;Electron-nuclear coupling;Hydrogen molecule