Tunneling states of a tetrahedral molecule in a tetrahedral field

概要

論文の詳細を見る
Accuracies of the rotational eigenvalues and eigenvectors of a tetrahedral molecule in a tetrahedral field are examined. Calculations are made in two ways: one is in terms of a set of free rotor functions and the other in the use of the pocket state method by Huller and Kroll [J. Chem. Phys. 63, 4495 (1975)]. If the basis set consists of the free rotor functions up to the eighth order, the former method is superior to the latter as long as the potential strength does not exceed 40B, B being the rotational constant. Huller and Raich's criterion for the accuracy of the free rotor function method [J. Chem. Phys. 71, 3851 (1979)] is shown to have limited application.
American Institute of Physicsの論文
1980-11-01