A finite basis-discrete variable representation calculation of vibrational levels of planar acetylene
A methodology for the calculation of high energy vibrational eigenstates of S0 acetylene is described. Acetylene is modeled as a 5D planar molecule. The discrete variable representation (DVR) is employed for radial coordinates with a finite basis representation (FBR) for the angular coordinates. Sym...
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Veröffentlicht in: | The Journal of chemical physics 1992-09, Vol.97 (6), p.4255-4263 |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | A methodology for the calculation of high energy vibrational eigenstates of S0 acetylene is described. Acetylene is modeled as a 5D planar molecule. The discrete variable representation (DVR) is employed for radial coordinates with a finite basis representation (FBR) for the angular coordinates. Symmetry adaptation of the primitive basis (dimension 2.7 × 106) coupled with a two level diagonalization/truncation scheme maintains relatively small basis sets (< 2500 functions) in all diagonalizations. Eigenvalues up to nearly 3700 cm−1 above the ground state are reported. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.463927 |