ISSN:
1432-2234
Keywords:
Key words: Density functional one-centre expansion
;
Molecular continuum
;
Nitrogen
;
Trimethylamine
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. A large-scale one-centre expansion with a radial B-spline basis set is implemented for bound and continuum states. A Kohn-Sham hamiltonian is employed with Hartree and exchange-correlation potentials calculated from the SCF electron density taken from a previous LCAO calculation. An inverse iteration method is used to obtain the continuum wavefunction, from which the cross section and asymmetry parameter are calculated. The convergence with respect to angular momentum and cut-off radius is analysed for N2. The relevance of multipolar contributions even at large distances is shown and suggestions for further improvements are given. In order to show that the present method is suitable to treat systems of moderate size, the (CH3)3N molecule has also been calculated and the results are compared with experiment.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050437
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