Rovibrational matrix elements of the quadrupole moment of N-2 in a solid parahydrogen matrix

摘要

The present work pertains to the study of the rotational dynamics of N-2 molecules solvated in a matrix of solid para-H-2. It is shown that the mixing of the rotational states due to the anisotropic part of the N-2-H-2 pair potential in the solid gives rise to an additional 5.4% contribution to the intensity of quadrupole-induced double transitions involving N-2-H-2 pair. Hence the recently reported quadrupole moment matrix element of N-2 in a solid para-H-2 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 similar to 2.7%. The ground electronic state rovibrational matrix elements < v(')J(')parallel to Q(2)(r)parallel to vJ > of N-2 molecule in a solid parahydrogen matrix for v,v(')<= 1 and J,J(')<= 4 have also been computed by taking into account the changes in the intramolecular potential of N-2 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.