MCHF calculations of isotope shifts; I program implementation and test runs II large-scale active space calculations

摘要

A new isotope shift program, part of the MCHF atomic structure package, has been written and tested. The program calculates the isotope shift of an atomic level from MCHF or CI wave functions. The program is specially designed to be used with very large CI expansions, for which angular data cannot be stored on disk. To explore the capacity of the program, large-scale isotope shift calculations have been performed for a number of low lying levels in B I and B II. From the isotope shifts of these levels the transition isotope shift have been calculated for the resonance transitions in B I and B II. The calculated transition isotope shifts in B I are in very good agreement with experimental shifts, and compare favourably with shifts obtained from a many-body perturbation calculation.