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

Published: 1 January 1988| Version 1 | DOI: 10.17632/mndtyc44vd.1
David M. Leitner, Grigory A. Natanson, R.Stephen Berry, Pablo Villarreal, Gerardo Delgado-Barrio


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: OS2D Catalogue Id: ABDV_v1_0 Nature of problem The energy levels of the overall rotations coupled with bending vibrations are computed by solving the Schrodinger equation for two particles on a sphere. The effective radial distance of the hydrogen atoms from the oxygen atom and the effective mass of the oxygen atom calculated in SP2D are used as the radius of the sphere and the mass of the particle at the center of the sphere, respectively. Rotational- bending levels are calculated for each angular momentum quantum number. Versions of this program held in the CPC repository in Mendeley Data abdv_v1_0; OS2D; 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)



Physical Chemistry, Molecular Physics, Computational Physics