Communication: Tunnelling splitting in the phosphine molecule.
Splitting due to tunnelling via the potential energy barrier has played a significant role in the study of molecular spectra since the early days of spectroscopy. The observation of the ammonia doublet led to attempts to find a phosphine analogous, but these have so far failed due to its considerably higher barrier. Full dimensional, variational nuclear motion calculations are used to predict splittings as a function of excitation energy. Simulated spectra suggest that such splittings should be observable in the near infrared via overtones of the ν2 bending mode starting with 4ν2.
Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom.
Clara
C
Sousa-Silva
Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom.
Jonathan
J
Tennyson
Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom.
Sergey N
SN
Yurchenko