𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A comparison of the LCAO-Xα method with the hartree—fock and multiple-scattering-Xα methods on carbon monoxide

✍ Scribed by John W. Mintmire; J.R. Sabin


Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
811 KB
Volume
50
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


The MTXαR method: a semi-empirical versi
✍ Daniel D. Konowalow; Marcy E. Rosenkrantz 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 391 KB

We propose a new method for determining the 01 parameter for USC in the multiple scattering Xa method based on molecular rather than atomic considerations. Such an CY value for lithium h.rs been obtained by requiring agreement between the calcul~tcd .rnd cxpcrimental values of the minimum in the Liz

Prediction of the electronic energy leve
✍ S.R. Andrews; D.E. Parry 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 579 KB

Approximate electronic structure calculations with the multiple scattering Xa method have been employed to predict the energy differences, for NH, and NzO, between the neutral molecule ground state and energetically low-lying states of the doubly charged positive molecular ion with the neutral molec

A study of the core electron binding ene
✍ M.Salim Banna; David C. Frost; Charles A. McDowell; Louis Noodleman; Barry Wallb 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 447 KB

The Ols core spectrum of ozone has been obtained with AI Kc~ X-rays. The central oxygen I s binding energy is 546.2 eV while the terminal oxygen 1 s binding energy is 541.5 eV; this places the central oxygen 1 s at 1.0 eV higher binding energy than that of OF2-X~SW calculations predict the correct b