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Computer Studies of a Semiclassical Model of the Water Molecule

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Computer Studies of a Semiclassical Model of the Water Molecule

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Title: Computer Studies of a Semiclassical Model of the Water Molecule
Author: Greenspan, Donald
Abstract: A semiclassical model of the water molecule is formulated in ground state as an eleven-body problem. The stiff system of dynamical, nonlinear, ordinary differential equations is solved numerically on a CRAY YMP supercomputer. An energy conservative, implicit numerical method is used in order to assure invariance of the ground state energy. From selected initial data, the results of three examples, each run for 12 billion time steps, are shown to be entirely consistent with experimental bond angle measurements.
URI: http://hdl.handle.net/10106/2451
Date: 1993

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