Rovibrational matrix elements of the quadrupole moment of N2 in a solid parahydrogen matrix

Abstract

The present work pertains to the study of the rotational dynamics of N2 molecules solvated in a matrix of solid para-H2. It is shown that the mixing of the rotational states due to the anisotropic part of the N2-H2 pair potential in the solid gives rise to an additional 5.4% contribution to the intensity of quadrupole-induced double transitions involving N2-H2 pair. Hence the recently reported quadrupole moment matrix element of N2 in a solid para-H2 crystal [A. P. Mishra and T. K. Balasubramanian, J. Chem. Phys. 125, 124507 (2006)], which was deduced from a comparison of the theoretical intensity (with rotational mixing of states neglected) with the measured value is larger by approximately 2.7%. The ground electronic state rovibrational matrix elements <vJ|Q2(r)|vJ>of N2 molecule in a solid parahydrogen matrix for v,v'<or=1 and J,J'<or=4 have also been computed by taking into account the changes in the intramolecular potential of N2 due to the intermolecular interaction in the matrix. The computed quadrupole moment matrix elements agree well with a few available values (for v=v=0) deduced from the observed transitions.