Numerical Method for Reconstructing the Average Positions of Quantum Particles in a Molecular Systemстатья
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Аннотация:A numerical method proposed in the authors’ previous work to solve the Schrödinger equation is developed. Ambiguity remains in the method described earlier in identifying the average positions of quantum particles in a molecular system, which were prescribed from external considerations without taking into account the Schrödinger equation itself. In this paper, a list of procedures for the numerical identification of the average positions (scattering centers) of particles in an arbitrary molecular system is given to subsequently apply the Monte Carlo algorithm for solving the corresponding Schrödinger equation. Several examples of using the proposed numerical procedures for calculating molecular systems including the hydrogen atom, the hydrogen molecule, water, benzene (in several modifications), and hypothetical multihydrogen are considered.