XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Time-dependent multiconfiguration wave function theory for molecular systems composed of two kinds of Fermi particles: Application to diatomic-like molecules
Tsuyoshi Kato and Kaoru Yamanouchi
Department of Chemistry, School of Science, The University of Tokyo, Japan
  We propose multiconfiguration wave function theory for molecular systems composed of two kinds of Fermi particles, e.g., electrons and protons, and two heavy nuclei to describe molecular dynamics in intense laser fields. For practical applications of the theory we reduce the dimension of the consitituent orbital functions from 3D to 2D. To that end we make use of "diatomic-like molecular picture" for molecules such as CH3OH, C2H2, and CH2CH2.
  First, we calculate the electro-protonic ground state wave function of CH3OH within the fixed nuclear model in which C and O atoms are fixed in space. By analyzing the conditional probability density functions for the protonic system, which are calculated by using the 2nd order reduced density matrix for the protonic structure, we examine the positional correlations of four protons. We find that the positional correlations are close to those in the optimized geometrical structure obtained by the standard Born-Oppenheimer approach, which assures applicability of our present non-Born Oppenheimer approach.
  Another example includes the calculation of the CI-vectors that are newly introduced in our theory to elucidate the physical meaning of the CI-vectors. From the analysis of the electro-vibrational ground state wave function of 1D hydrogen molecule, we find that the effects of non-adiabatic couplings between adiabatic electronic states in the Born-Oppenheimer picture are properly described in the present method as the variations of the CI-vectors.


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