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Elsevier, Advances in Quantum Chemistry, p. 209-238, 2005

DOI: 10.1016/s0065-3276(05)48014-4

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Rotation-Vibration Motion of Pyramidal XY3 Molecules Described in the Eckart Frame: The Calculation of Intensities with Application to NH3

Journal article published in 2005 by Sergei N. Yurchenko ORCID, Walter Thiel ORCID, Miguel Carvajal, Hai Lin, Per Jensen
This paper is available in a repository.
This paper is available in a repository.

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Abstract

We present a theoretical model, with accompanying computer program, for simulating rotation-vibration absorption spectra of XY3 pyramidal molecules in isolated electronic states. The theoretical approach is based on a recent computational scheme for solving the rotation-vibration Schrödinger equation of such molecules variationally [S. N. Yurchenko, M. Carvajal, P. Jensen, H. Lin, J. Zheng, and W. Thiel, Mol. Phys., 2005, 103, 359], and it makes use of dipole moment surfaces calculated ab initio. We apply the theory to 14NH3 and demonstrate that the theoretical results show good agreement with experimental findings.