Abstract
An additional condition for the wave functions of the ground and excited states of atomic-molecular systems, which follows from the energy invariance with respect to rotations of the Jacobi coordinates, is studied. This condition makes a substantial contribution to the conventional criterion of the quality of wave functions, based on the variational principle for the average energy value. The explicit form of this condition is found for an arbitrary interaction potential dependent on the particle-particle distances and the requirements for realization of this condition are ascertained. Variational calculations of 3He2+ μ−e− and 4He2+ μ−e− mesoatoms in the basis of correlated exponential functions dependent on the particle-particle distances are performed with a detailed optimization of all nonlinear parameters for each individual energy level. A high sensitivity of the condition under study to the quality of approximate wave functions and the efficiency of the detailed optimization of the nonlinear variational parameters in calculation of each individual energy level are demonstrated.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call