CO2 laser saturation Stark spectra and global rovibrational analysis of the main isotopic species of carbonyl sulfide (OC34S, O13CS, and 18OCS)

Least-Squares Mass-Dependence Molecular Structures

“…For OCS the r m (2) method gives CO and CS bond lengths that differ by 0.0003 Å from the r e lengths of Lahaye et al (28), whereas the differences from the older r e structure of Foord et al (25) are approximately 0.001 Å in both bonds.…”

“…The most recent experimental equilibrium structure by Lahaye et al (28) is r e (OC) ϭ 1.15617(14) Å, r e (CS) ϭ 1.56140(14) Å. It is perhaps a reflection of the difficulty of determining the equilibrium structure of this molecule that the structure of Lahaye et al (28) differs from that of Foord et al (25) by more than 36 of the latter's quoted errors for each bond. To break the correlation in the mass-dependence fit, fits combining the B e values from either Ref.…”

Infrared Diode Laser Spectrum of the ν1 Fundamental Band of ClBO

“…For example, Maki and Johnson (10) determined r e values for six isotopomer pairs of OCS which show a spread of 0.862 pm in the r e(C-O) distance and 0.692 pm in r e(C-S) . In the case of OCS these variations have been reduced by introducing higher order diagonal terms (␥ ij ) and also off-diagonal terms due to anharmonic resonances (11). However, many more bands from other isotopomers would need to be investigated to enable this type of analysis to be carried out for ClBO.…”

“…Snelson used matrix-isolation infrared spectroscopy to carry out the first structural investigations of FBO, ClBO, and BrBO (3,4). Most of the fundamental bands arising from the more predominant 11 B species were detected and it was concluded that the molecules were of C ϱv symmetry. The first high-resolution study of ClBO in the gas phase was reported by Kawaguchi et al (5) using microwave and infrared diode-laser techniques.…”

Density functional theory analysis of carbonyl sulfide hydrolysis: effect of solvation and nucleophile variation

“…It is clear that the GGA-BLYP functional can provide satisfactory results, considering that our main goals in the present work are to examine the detailed hydrolysis mechanism and to calculate the relative energies of the species involved, not to calculate accurate bond energies. [28] b From [29] c From [30] d From [31] e From [32] Reaction mechanism…”