Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] abdv_v1_0.gz(9 Kbytes)|
|Manuscript Title: Particles-on-a-sphere method for computing the rotational-vibrational spectrum of H2O.|
|Authors: D.M. Leitner, G.A. Natanson, R.S. Berry, P. Villarreal, G. Delgado-Barrio|
|Program title: OS2D|
|Catalogue identifier: ABDV_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 51(1988)207|
|Programming language: Fortran.|
|Computer: CRAY XMP-48.|
|Operating system: CTSS.|
|RAM: 22K words|
|Keywords: Molecular, Vibration.|
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.
The bending potential calculated in SP2D is expanded in terms of Lengendre polynomials. For OS2D, only the bending potential calculated using the wavefunctions at the equilibrium bending angle can be input. The basis functions used to solve the particles-on-a-sphere equation are coupled spherical harmonics. Bending levels for all rotational quantum numbers of interest are calculated variationally.
For the calculation of bending states with no rotation for the first 3 stretching levels, a run using 40 coupled spherical harmonic basis functions takes about 9 cpu seconds on the Cray. If then the first 2 rotational levels are calculated for all 3 levels of the stretching modes, the program runs for about 90 cpu seconds.
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