ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
With large Hylleraas-configuration interaction (CI) basis sets highly accurate upper bounds for the lowest 2Po states of the Li isoelectronic series up to Ne are given. The corresponding Hamiltonian H and the operator Σi 〈 j, ▿i ▿j are transformed into nonorthogonal coordinates expressed in interparticle and angular terms. The evaluation of the occurring integrals is reduced to the calculation of well-known auxiliary integrals. Furthermore some expectation values and isotope energies are calculated. The isotope energies are obtained using perturbation theory in first-order approximation. © 1997 John Wiley & Sons, Inc.
Additional Material:
10 Tab.
Type of Medium:
Electronic Resource
