The vibrational energy pattern in ethylene (12C2H4)
Titel:
The vibrational energy pattern in ethylene (12C2H4)
Auteur:
GEORGES, R. BACH, M. HERMAN, M.
Verschenen in:
Molecular physics
Paginering:
Jaargang 97 (1999) nr. 1-2 pagina's 279-292
Jaar:
1999-07-20
Inhoud:
All known vibrational energies in 12C2H4(X˜1 Ag) are collected. A block-diagonalized vibrational matrix Hamiltonian is set up, combining a Dunham expansion with the 2/10,10, 11/2,12, and the 5,5/9,9, 1,1/11,11,1,9/5,11 and 1,11/5,9 anharmonic resonances, with the normal modes numbered according to the most usual conventions in the previous literature. A step by step fitting procedure is applied. Vibrational constants are obtained, and vibrational assignments are provided and discussed. A slightly modified ensemble of vibrational constants is also produced by taking care of a more extended set of resonances between the CH-type vibrations. A new constant of the motion N = 3ν1 + 3ν5 + 3ν9 + 3ν11 + 2ν2 + ν10 + ν12 is demonstrated to support the latter vibrational energy pattern.