A Kr-BrH global minimum structure determined on the basis of potential morphing Academic Article

abstract

• The 1, 1 + 21, and 1 + 2 20 rovibrational spectra of 84Kr:H 79Br and 84Kr:H 81Br are reported using high-frequency wavelength modulation near-infrared diode-laser continuous-wave (cw) supersonic-jet spectroscopy. This information has been combined with previously recorded results from a ground-state microwave analysis and used to determine a scaled and shifted morphed potential that is based on the transformation of an ab initio potential in a nonlinear least-squares fit to the available experimental data. The morphed potential is consistent with a collinear Kr-BrH global minimum structure with R cm = 3.88 that is 23 = 3 cm more stable than the minimum associated with the collinear Kr-HBr isomeric form, which has R cm = 4.27 A. Thus, the Kr:HBr system has a ground-vibrational-state isomeric structure that differs from the global minimum energy structure, a result that is similar to that found in the Ar:HBr dimer.

authors

• Lucchese, Robert

published proceedings

• JOURNAL OF PHYSICAL CHEMISTRY A

author list (cited authors)

• Wang, Z., Lucchese, R. R., & Bevan, J. W.

citation count

• 23

complete list of authors

• Wang, Z||Lucchese, RR||Bevan, JW

publication date

• April 2004

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• 51 Physical Sciences
• 5102 Atomic, Molecular And Optical Physics

Digital Object Identifier (DOI)

• 10.1021/jp036603p

start page

• 2884

end page

• 2892

volume

• 108

issue

• 15

URL

• http://dx.doi.org/10.1021/jp036603p