The Na -H-2 cation complex: Rotationally resolved infrared spectrum, potential energy surface, and rovibrational calculations
BLJ Poad, PJ Wearne, EJ Bieske, AA Buchachenko, DIG Bennett, J Klos, MH Alexander
JOURNAL OF CHEMICAL PHYSICS | AMER INST PHYSICS | Published : 2008
The rotationally resolved infrared spectrum of the Na(+)-H(2) cation complex is recorded in the H-H stretch region (4067-4118 cm(-1)) by monitoring the production of Na(+) photofragments. Altogether 42 lines are identified, 40 of which are assigned to K(a)=1-1 transitions (associated with complexes containing ortho-H(2)) and two tentatively assigned to K(a)=0-0 transitions (associated with complexes containing para-H(2)). The K(a)=1-1 subband lines were fitted using a Watson A-reduced Hamiltonian, yielding effective spectroscopic constants. The band origin is estimated as 4094.6 cm(-1), a shift of -66.6 cm(-1) with respect to the Q(1)(0) transition of the free H(2) molecule. The results demo..View full abstract
Awarded by U.S. National Science Foundation
B.L.J.P., P.J.W., and E.J.B.acknowledge financial support from the Australian Research Council. D. I. G. B., J.K., and M. H. A. would like to acknowledge financial support from the U.S. National Science Foundation under Grant No. CHE-0413743. Electronic structure calculations were performed on the OIT High Performance Computing Cluster (HPCC) of the University of Maryland.