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

✍ Scribed by O. Goscinski; B.T. Pickup; G. Purvis

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
408 KB
Volume
22
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 state" is discussed, and advantages are pointed our.

📜 SIMILAR VOLUMES

Transition operators for molecular ΔESCF
Transition operators for molecular ΔESCF calculations: Ionization in water and furan
✍ O. Goscinski; M. Hehenberger; B. Roos; P. Siegbahn 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 452 KB

## 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.