𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Discrete-continuum interaction for the core-hole state of water

✍ Scribed by Vincenzo Carravetta; Hans Ågren; Amary Cesar

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
433 KB
Volume
148
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The interaction of the metastable core-hole state of the water molecule with the continua corresponding to the Auger decay channels has been evaluated in order to derive an energy contribution to the core-hole ionization potential not included in standard variational calculations. The value obtained (0.06 eV) is smaller than the relativistic and vibronic corrections but it is not negligible, considering the experimental accuracy.

📜 SIMILAR VOLUMES

Ab initio configuration interaction calc
Ab initio configuration interaction calculations of the NIs (NO2) core-hole states of p-nitroaniline
✍ P.C. Ford; I.H. Hillier 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 210 KB

The N Is (NOI) core-hole states of p-mtromlne are caiculacd by a CI procedure rhat rakes account of both orlmsl rcl~xat~on and corrclatlon effects A utelhte peak ammg from the ewlwtion Ibl(n) -Sbl(n) IS calcul3wd IO occur 2 6 cV from the mam lonrrauon peak. with a rclatwc mtcnsity of 66%. These resu

A theoretical investigation of the groun
A theoretical investigation of the ground and core hole states of linear and bent NiCO; a prototype for CO adsorbed on nickel
✍ David T. Clark; Benjamin J. Cromarty; Antonio Sgamellotti 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 708 KB

Non-empirical LCAO MO SCF calculations within the Hartree-Fock formalism have been performed on linear and bent conformations of NEO, for both the states arising from the 3dg4s' and 3d" electronic configurations of Ni, for ground ar?d core ionized species. Binding and relaxation energies are compute