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
Hauptverfasser: BENTLEY, J. A, WYATT, R. E, MENOU, M, LEFORESTIER, C
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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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.463927