Journal of Chemical Physics, Vol.101, No.3, 2217-2230, 1994
Energy-Levels and Structure of Tetra-Atomic Van-der-Waals Clusters
A variational treatment is presented to study bound and quasibound states of X(1)...BC...X(2) van der Waals clusters, where X(1) and X(2) are rare gas atoms and BC is a conventional diatomic molecule. The Hamiltonian operator, including all the degrees of freedom, is expressed in terms of the B-C relative vector and bond coordinates which describe the position of each rare gas atom with respect to the BC center of mass. In a body-fixed reference system, with the Z axis parallel to the diatomic axis, all the matrix elements of the Hamiltonian are evaluated in a basis set of functions which takes into account the symmetries of the system. Numerical applications to the He-2...Cl-2 and Ne-2...I-2 complexes are presented and discussed.
Keywords:CONCENTRIC-SPHERES MODELS;REAL-TIME DYNAMICS;VANDERWAALS MOLECULES;VIBRATIONAL PREDISSOCIATION;DISSOCIATION DYNAMICS;PHOTO-DISSOCIATION;ROVIBRATIONAL SPECTRA;QUANTUM DYNAMICS;COMPLEXES;FRAGMENTATION