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Orbital relaxation in the Rydberg series of the lithium atom. An excited state SCF calculation (1983)

Chang, Tse-Chiang

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 4 (1983), S. 563-566

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: Self-consistent-field (SCF) calculations for a series of Rydberg states (1s2ns)2S of the Li atom are performed using the generalized Brillouin theorem (GBT) method. The calculated energy is a proper upper bound to the excited state energy. The SCF term values of the Rydberg states are almost the same as those of the frozen-core approximation ones. The orbital behavior shows that the core is slightly expanded by the penetration of the Rydberg orbitals, and the higher Rydberg orbitals can be very well represented by the modified hydrogen-like orbitals.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540040415

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