Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials
Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 1: 112-122, 2004
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 25(2004), 1 vom: 15. Jan., Seite 112-22 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2004
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Oligodeoxyribonucleotides Purines Pyrimidines DNA 9007-49-2 |
| Zusammenfassung: | Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 1: 112-122, 2004 We present equilibrium geometries, vibrational modes, dipole moments, ionization energies, electron affinities, and optical absorption spectra of the DNA base molecules adenine, thymine, guanine, and cytosine calculated from first principles. The comparison of our results with experimental data and results obtained by using quantum chemistry methods show that in specific cases gradient-corrected density-functional theory (DFT-GGA) calculations using ultrasoft pseudopotentials and a plane-wave basis may be a numerically efficient and accurate alternative to methods employing localized orbitals for the expansion of the electron wave functions |
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| Beschreibung: | Date Completed 05.04.2004 Date Revised 24.11.2003 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |