---
res:
bibo_abstract:
- Problems appear in discrete variable representations (DVRs) based on general basis
sets when the coordinate matrix has degenerate eigenvalues. Then the DVR is not
uniquely defined. This paper shows that this problem can be caused by symmetry.
Taking the symmetry into account when constructing the DVR solves the problem.
The symmetry effect can be particularly important for the time-dependent DVR used
in multiconfigurational time-dependent Hartree calculations employing the correlation
DVR (CDVR) approach. Problems reported previously for the initial-state selected
treatment of the H+H-2 reaction can be attributed to this symmetry effect. They
can be solved by using a symmetry-adapted approach to construct the time-dependent
DVR. Thus, the present paper shows that the CDVR scheme can be employed also in
initial-state selected scattering calculations if the symmetry of the system is
properly taken into account in the construction of the time-dependent DVR. (C)
2004 American Institute of Physics.@eng
bibo_authorlist:
- autoren_ansetzung:
- van Harrevelt, R.
- van Harrevelt
- R. van Harrevelt
- van Harrevelt, R
- van Harrevelt, R.
- R van Harrevelt
- R. van Harrevelt
foaf_Person:
foaf_givenName: R.
foaf_name: van Harrevelt, R.
foaf_surname: van Harrevelt
- autoren_ansetzung:
- Manthe, Uwe
- Manthe
- Uwe Manthe
- Manthe, U
- Manthe, U.
- U Manthe
- U. Manthe
foaf_Person:
foaf_givenName: Uwe
foaf_name: Manthe, Uwe
foaf_surname: Manthe
foaf_workInfoHomepage: http://www.librecat.org/personId=109657
bibo_doi: 10.1063/1.1782811
bibo_issue: '12'
bibo_volume: '121'
dct_date: 2004^xs_gYear
dct_identifier:
- UT:000223872000008
dct_isPartOf:
- http://id.crossref.org/issn/0021-9606
dct_language: eng
dct_title: 'Degeneracy in discrete variable representations: General considerations
and application to the multiconfigurational time-dependent Hartree approach@'
fabio_hasPubmedId: '15366985'
...