Vibration-rotation energy pattern in acetylene: 13CH12CH up to 6750 cm-1.
All known vibration-rotation absorption lines of 13CH12CH accessing levels up to 6750 cm-1 were gathered from the literature. They were fitted simultaneously to J-dependent Hamiltonian matrices exploiting the well known vibrational polyad or cluster block diagonalization, in terms of the pseudo-quantum-numbers Ns=v1+v2+v3 and Nr=5v1+3v2+5v3+v4+v5, and accounting also for l parity and ef symmetry properties. The anharmonic interaction coupling terms known to occur from a pure vibrational fit in this acetylene isotopologue [Robert et al., J. Chem. Phys. 123, 174302 (2005)] were included in the model. A total of 12 703 transitions accessing 158 different (v1v2v3v4v5,l4l5) vibrational states was fitted with a dimensionless standard deviation of 0.99, leading to the determination of 216 vibration-rotation parameters. The experimental data included very weak vibration-rotation transitions accessing 18 previously unreported states, some of them forming Q branches with very irregular patterns.
Fayt
A
A
Laboratoire de Spectroscopie Moléculaire, Université Catholique de Louvain, Chemin du Cyclotron, 2 B-1348 Louvain-La-Neuve, Belgium.
Robert
S
S
Di Lonardo
G
G
Fusina
L
L
Tamassia
F
F
Herman
M
M