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Open Access Ab initio Vibration-Rotation Spectroscopy

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This review surveys recent theoretical work from our group in the area of vibration-rotation spectroscopy. It addresses the computation of anharmonic force fields and spectroscopic constants in the context of rovibrational perturbation theory as well as variational calculations of vibrational levels, on the basis of highly accurate ab initio potential energy surfaces. Results are presented for three case studies involving difluorovinylidene, bismuthine, and ammonia, to illustrate current contributions from ab initio quantum chemistry to spectroscopic studies.
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Keywords: AMMONIA; COMPUTATIONAL CHEMISTRY; FORCE FIELDS; REACTIVE MOLECULES; SPECTROSCOPY

Document Type: Editorial

Publication date: May 1, 2004

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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