Symmetry-adapted direct product discrete variable representation for the coupled angular momentum operator: Application to the vibrations of (CO2)2

Hee-Seung Lee, Hua Chen, John C. Light
2003 Journal of Chemical Physics  
The theoretical ͑quantum͒ description of large amplitude vibrations of systems containing four or more atoms using orthogonal internal coordinates requires three or more angular coordinates. The basis commonly used to represent these coordinates is the coupled angular momentum basis. We show that a direct product angular discrete variable representation ͑DVR͒ can be used advantageously, particularly for systems with high permutation-inversion symmetry and nonlinear equilibrium geometry. The DVR
more » ... permits full symmetry projection and solution by the sequential diagonalization and truncation method. Application to the dimer of rigid CO 2 demonstrates the accuracy and efficiency of the approach.
doi:10.1063/1.1592511 fatcat:l7py4spqurclfkx6efku2el5qa