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Transition operators for molecular ΔESCF calculations: Ionization in water and furan

✍ Scribed by O. Goscinski; M. Hehenberger; B. Roos; P. Siegbahn

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 452 KB
Volume: 33
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)85745-9

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✦ Synopsis

Ab initio calculations

of binding energies with a transition operator method are performed. They are demonstrated to include relaxation, which is essential for the prediction of deep-hole chemical shifts.

📜 SIMILAR VOLUMES

Direct calculation of ionization energie

Direct calculation of ionization energies. Transition operator for the ΔESCF method

✍ O. Goscinski; B.T. Pickup; G. Purvis 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 408 KB

A perturbation theory analysis of the AESCr ionization energies produces a second order correction to the Koopmans' theorem values which is mimicked directly by use of a "transition Fock operator". This is shown cumcrically by some opposite atomic calculations. The relation to Slatcr's "transition