✦ LIBER ✦

Ab initio rep-based relativistic core/valence polarization operator

✍ Scribed by M.M. Marino; W.C. Ermler

Book ID: 103032349
Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 582 KB
Volume: 206
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85551-x

No coin nor oath required. For personal study only.

✦ Synopsis

The adiabatic core polarization procedure of Christiansen is expanded to derive an REP-based relativistic core/valence correlation potential (RCVPP) operator. The operator is derived from data corresponding to individual orbital energies, rather than total energies, within ai_j coupling scheme and is grounded in the relativistic effective potential approximation. The calculation from individual orbital energies in j-j coupling has the advantage of treating systems as eigenfnnctions of the total angular momentum squared operator, thereby allowing each firn component of the RCVFP operator to he calculated and its contribution to the total operator to be determined individually.

📜 SIMILAR VOLUMES

Accurate ab initio potential energy curv

Accurate ab initio potential energy curve of F[sub 2]. II. Core-valence correlations, relativistic contributions, and long-range interactions

✍ Bytautas, L.; Matsunaga, N.; Nagata, T.; Gordon, M. S.; Ruedenberg, K. 📂 Article 📅 2007 🏛 American Institute of Physics 🌐 English ⚖ 435 KB

Accurate ab initio potential energy curv

Accurate ab initio potential energy curve of O[sub 2]. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum

✍ Bytautas, Laimutis; Matsunaga, Nikita; Ruedenberg, Klaus 📂 Article 📅 2010 🏛 American Institute of Physics 🌐 English ⚖ 656 KB

Kramers' restricted hartree—fock method

Kramers' restricted hartree—fock method for polyatomic molecules using ab initio relativistic effective core potentials with spin—orbit operators

✍ Sang Yeon Lee; Yoon Sup Lee 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 655 KB

A two-component Kramers' restricted Hartree-Fock method (KRHF') has been developed for the polyatomic molecules with closed shell configurations. The present KRHF program utilizes the relativistic effective core potentials with spin-orbit operators at the Hartree-Fock (HF') level and produces molecu