Infrared Diode-Laser Spectroscopy of Phosphoryl Bromide (BrPO).
Many lines of the nu1 P&dbond;O stretching fundamental of the transient molecule BrPO have been detected between 1251 and 1266 cm-1. The band resembles a parallel band of a near-prolate asymmetric top. Although it was not possible to obtain the A rotational constant exactly, both B and C were precisely determined subject to an assumed value of A = 1.021 cm-1. The rotational constants so determined are in satisfactory agreement with ab initio values calculated from a density functional structure RP-O = 1.4719 Å, RP-Br = 2.2324 Å, and angle(Br-P-O) = 110.48 degrees. The experimental 81BrPO and 79BrPO band origins are 1257.8178 and 1257.8439 cm-1, respectively. The derived rotational constants are sufficiently accurate for reliable microwave predictions. Copyright 1999 Academic Press.