THE NU(4) LARGE-AMPLITUDE BENDING POTENTIAL OF HNCO AS DETERMINED BY A SEMIRIGID BENDER ANALYSIS OF THE GROUND-STATE ROTATIONAL SPECTRA

Authors
NIEDENHOFF M YAMADA KMT WINNEWISSER G ROSS SC
Citation
M. Niedenhoff et al., THE NU(4) LARGE-AMPLITUDE BENDING POTENTIAL OF HNCO AS DETERMINED BY A SEMIRIGID BENDER ANALYSIS OF THE GROUND-STATE ROTATIONAL SPECTRA, Journal of molecular structure, 352, 1995, pp. 423-433
Citations number
18
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure → ACNP
ISSN journal
00222860
Volume
352
Year of publication
1995
Pages
423 - 433
Database
ISI
SICI code
0022-2860(1995)352:<423:TNLBPO>2.0.ZU;2-M
Abstract
The ground state microwave, millimeter wave, and far-infrared spectros copic data (J < 10) of HNCO and its isotopomers were analyzed using th e semirigid bender (SRB) Hamiltonian. The geometry of the molecule and the potential energy function of the large-amplitude HNC-bending moti on were determined by a non-linear least-squares fitting procedure. Th e barrier to the linear configuration was found to be 1899 cm(-1), whi ch is much lower than the previously reported value. The parameters de termined for the molecular structure are in excellent agreement with t he r(s) values.