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

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 ∼2.7%. The ground electronic state rovibrational matrix elements ⟨v′J′|Q2(r)|vJ⟩ of N2 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 N2 due to the intermolecular interaction in the matrix. The computed quadrupole moment mat...