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Published in

Schweizerische Chemische Gesellschaft, CHIMIA, 5(58), p. 276, 2004

DOI: 10.2533/000942904777677858

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Ab initio vibration-rotation spectroscopy

Journal article published in 2004 by Walter Thiel ORCID
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

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.