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

✍ Scribed by Tse-Chiang Chang

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 323 KB
Volume: 4
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540040415

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✦ Synopsis

Self-consistent-field (SCF) calculations for a series of Rydberg states (ls2ns)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.

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✍ T. C. Chang; Chien Hua Pao; Chen-Shiung Hsue 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 408 KB 👁 1 views

The orbital behavior of both the singlet and triplet Rydberg series for lsns configurations of the He atom has been investigated using one-and two-configuration Hartree-Fock wave functions. The core orbital within the triplet series changes negligibly; however, a contract trend is noticeable as the