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• W2152807811 endingPage "4612" @default.
• W2152807811 startingPage "4598" @default.
• W2152807811 abstract "A global, analytical potential energy surface for the ground electronic state of HOBr has been determined using highly correlated multireference configuration interaction wave functions and explicit basis set extrapolations of large correlation consistent basis sets. The ab initio data have been fit to an analytical functional form that accurately includes both the HOBr and HBrO minima, as well as all dissociation asymptotes. Small adjustments to this surface are made based on the limited experimental data available and by indirectly taking into account the effects of spin–orbit coupling on the OH+Br dissociation channel. Vibrational energy levels are calculated variationally for both HOBr and HBrO up to the OH+Br dissociation limit using a truncation/recoupling method. The HOBr isomer is calculated to contain 708 bound vibrational energy levels, while the HBrO minimum lies above the OH+Br dissociation limit but is calculated to have 74 “quasibound,” localized eigenstates. Infrared intensities for all of these vibrational transitions are also calculated using MRCI dipole moment functions. The assignment of the HOBr states is complicated by strong stretch–bend resonances even at relatively low energies. In contrast to the HOCl case, these state mixings made it particularly difficult to assign the relatively intense OH overtone bands above v1=2. The vibrational density of states of HOBr at the OH+Br dissociation limit is determined to be 0.16 states/cm−1. Comparisons to recent work on HOCl using similar methods are made throughout." @default.
• W2152807811 created "2016-06-24" @default.
• W2152807811 creator A5029596133 @default.
• W2152807811 date "2000-09-15" @default.
• W2152807811 modified "2023-10-09" @default.
• W2152807811 title "An accurate global <i>ab initio</i> potential energy surface for the X 1A′ electronic state of HOBr" @default.
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• W2152807811 doi "https://doi.org/10.1063/1.1288913" @default.
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