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Keld L. Bak

AB-INITIO CALCULATIONS OF ANHARMONIC VIBRATIONAL TRANSITION INTENSITIES OF TRANS-2,3-DIDEUTERIOOXIRANE

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The quartic force field and the cubic dipole moment surface are calculated for trans-2,3-dideuteriooxirane at the self-consistent field and the second order Moller-Plesset levels of theory using a triple zeta plus two polarization functions basis set. Contact transformation theory is used to determine the corresponding anharmonic vibrtional frequencies and intensities. Inclusion of anharmonicity improves agreement of the calculated frequencies and intensities with their experimental counterparts. The anharmonic corrections are much more sensitive to correlation effects for intensities than for frequencies. (C) 1995 American Institute of Physics.

Original languageEnglish
JournalJournal of Chemical Physics
Volume103
Issue23
Pages (from-to)10110-10115
Number of pages6
ISSN0021-9606
Publication statusPublished - 15 Dec 1995

    Research areas

  • CIRCULAR-DICHROISM

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