Title: DGBOUND_2D Version 1: Fortran program for bound states supported by V(R,Theta) closed-shell potential in Distributed Gaussian Basis

Type Software Jacek Klos (2016): DGBOUND_2D Version 1: Fortran program for bound states supported by V(R,Theta) closed-shell potential in Distributed Gaussian Basis. Zenodo. Software. https://zenodo.org/record/163538

Author: Jacek Klos (Department of Chemistry University of Maryland College Park MD 20742 USA) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

This is Fortran DGBOUND_2D  program is designed for calculations of bound states for 2-dimensional

potential V(R,Theta)  of atom-diatom A-BC complex in a single electronic state.

 Program calculates bound states for a given value of total angular momentum Jtotal in

 parity-adapted basis.It uses distributed gaussian for radial basis and Ylm spherical harmonics

for the angular basis. The Psi 2D wavefunction:

Psi=1/R*Phi, where Phi:

Phi=Sum_i=1^N Sum_lm=0^M c_ij*gaussian(R)*Ylm(theta)

The resulting HC=SCE generalized eigenvalue problem is solved by a LAPACK routines.

Utilities:

-Utility dgbound_2d_wfunplot.f90 reads the eigenvectors from Eigenvector.stream file and can plot a selected

wavefunction on a grid.

-Utility dgbound_2d_expec.f90 reads the eigenvectors and calculates expectation values of R, theta and 1/R^2 to

obtain <R>,<Theta> and Bv (the rotational constant of the complex for given bound state).

More information

• DOI: 10.5281/zenodo.163538

Subjects

• bound states, closed shell, van der Waals

Dates

• Publication date: 2016
• Issued: October 27, 2016

Notes

Rights

• info:eu-repo/semantics/restrictedAccess Restricted Access

Format

electronic resource

Relateditems