A new method for calculating the rotational tunnelling splitting for three-dimensional rotors

1 April 1988

journal article
Published by Canadian Science Publishing in Canadian Journal of Chemistry

Vol. 66 (4) , 925-937
https://doi.org/10.1139/v88-157

Abstract

We present a recursion method for calculating the rotational part of the wave function and the rotational tunnelling splitting ω for three-dimensional rotors. This Pocket Recursion Method (PRM) is designed to include the case of splittings that are smaller than 10–2 μeV. The PRM combines two advantages: fast convergence and accuracy. Applications to the various (NX₄)₂SnCl₆ model potentials are shown (X = H, D). For the Smith potential, the calculated isotope shift agrees well with the recent experimental results. Applications to other rotational tunnelling systems are straightforward.

Keywords

FUNCTION
MODEL
ROTORS
SPLITTING
PRM
ROTATIONAL TUNNELLING
STRAIGHTFORWARD
SMALLER

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