Elsevier, Advances in Quantum Chemistry, p. 209-238, 2005
DOI: 10.1016/s0065-3276(05)48014-4
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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.