Two-Dimension Study of Methanol Internal-Overall Rotation in Argon Matrix

Abstract

In the approximation B3LYP/cc-pVTZ, the geometry of a methanol molecule surrounded by eight argon atoms has been optimized. By the independent rotation of the methyl and the hydroxyl groups at the fixed position of the C-O bond relative to the argon atoms there was obtained the two-dimensional grid of values of the internal-overall rotation energy. Despite the fact that, initially the energy was calculated for 65 points in the square 2 2 π π × , the presence of 2 /3 π period for methyl group rotation has allowed to increase the number of points up to 195. The analytical approximation for internal rotation energy was found. Two dimensional Schrödinger equation for internal rotation – overall rotation of rotator with fixed axis was solved, energy levels, wave functions and transition probabilities were found. According to the results of these computations, degeneracy of the Е-type states is relieved with increase in splitting of the ground torsional state