Particles-on-a-sphere method for computing the rotational-vibrational spectrum of H2O

Published: 1 January 1988| Version 1 | DOI: 10.17632/hh48fgry2h.1
Contributors:
David M. Leitner,
Grigory A. Natanson,
R.Stephen Berry,
Pablo Villarreal,
Gerardo Delgado-Barrio

Description

Abstract An adiabatic separation of fast stretching from slow bending and rotational motion has been made for the water molecule. Two programs are presented; one solves the Schrödinger equation over the radial coordinates to obtain the stretching eigenvalues and eigenfunctions, as well as an effective bending potential and moment of inertia. The second program uses the results of the first as part of the Hamiltonian to solve the Schrödinger equation over the angular variables in order to obtain the ro... Title of program: SP2D Catalogue Id: ABDU_v1_0 Nature of problem An adiabatic separation of fast stretching from slow bending and overall rotational motion is made for the water molecule. This program performs a two dimensional integration over the two radial coordinates to obtain the stretching levels. In addition, an effective radius, mass of the heavy atom, and bending potential are calculated for input into the second program, which computes the bending and rotational levels. The effective bending potential can be obtained in one of two ways. One method ( ... Versions of this program held in the CPC repository in Mendeley Data abdu_v1_0; SP2D; 10.1016/0010-4655(88)90072-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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