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- W2079267966 endingPage "1064" @default.
- W2079267966 startingPage "1051" @default.
- W2079267966 abstract "Accurate three-dimensional, near-equilibrium potential energy and electric dipole moment surfaces have been computed for HOCl and HOBr using the CCSD(T) method with large correlation consistent basis sets. The analytical potential energy and dipole moment functions have been used in perturbational and variational calculations of the anharmonic spectroscopic constants and vibrational spectra of HOCl/DOCl and HOBr/DOBr. Excellent agreement with experiment is observed for the fundamentals and low-lying overtones and combination bands. The calculated IR spectra and intensities of HOBr are calculated to be very similar to those of HOCl. In general, the calculated intensities of the deuterated species are weaker by about a factor of two, but have the same general features. An exception is the ν2 + 3ν3 combination band of DOBr, which is predicted to borrow intensity from the strong ν1 band, resulting in a significant calculated band intensity of the same magnitude as the ν3 fundamental." @default.
- W2079267966 created "2016-06-24" @default.
- W2079267966 creator A5029596133 @default.
- W2079267966 date "1997-07-01" @default.
- W2079267966 modified "2023-10-02" @default.
- W2079267966 title "Accurate ab initio near-equilibrium potential energy and dipole moment functions of HOCl and HOBr" @default.
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- W2079267966 doi "https://doi.org/10.1016/s1386-1425(97)00014-0" @default.
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