𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Electron propagator calculations of molecular electron affinities

✍ Scribed by J.V. Ortiz B.; Yngve Öhrn

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
406 KB
Volume
77
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Rccenrd 17 Oxobcr 1980 4n approwmate electron propngaror method for prcdlcrne calcukirwns of molccuiar electron ctffuntles IS proposed The self-encrgi 3ccounts for rehiatlon effects to all orders .Addltlon;ll correhtlon effects are treated usmg a diagonal approxunatlon \lth shdted denommators Apphurlons IO CN NH?, nnd PH2 are reported * Sponsored rn part by a grant from the AU Force Otfice of Sclentfic Research

📜 SIMILAR VOLUMES

Electron propagator calculations on the
Electron propagator calculations on the electron affinity of C5
✍ J.V. Ortiz 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 415 KB

The vertical electron detachment energy of Cc and the adiabatic electron affinity of Cs are calculated with ab initio electron propagator methods. The former energy difference is 2.86 eV and the latter is 2.82 eV. These values are in close agreement with recent experimental determinations. Structura

Improved algorithms for renormalized ele
Improved algorithms for renormalized electron propagator calculations
✍ V. G. Zakrzewski; O. Dolgounitcheva; J. V. Ortiz 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 161 KB 👁 2 views

A new algorithm has been developed for renormalized electron propagator methods that are appropriate for shakeup final states such as the algebraic diagrammatic construction in third order, the two-particle, one-hole Tamm᎐Dancoff approximation and the nondiagonal, renormalized, second-order approxim

Approximate Brueckner orbitals in electr
Approximate Brueckner orbitals in electron propagator calculations
✍ J. V. Ortiz 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 154 KB

Orbitals and ground-state correlation amplitudes from the so-called Brueckner doubles approximation of coupled-cluster theory provide a useful reference state for electron propagator calculations. An operator manifold with hole, particle, two-hole᎐one-particle and two-particle᎐one-hole components is

The evaluation of molecular electron aff
The evaluation of molecular electron affinities
✍ Jon Baker; Ross H. Nobes; Leo Radom 📂 Article 📅 1986 🏛 John Wiley and Sons 🌐 English ⚖ 952 KB

The performance of a variety of levels of theory in evaluating molecular electron affinities (EAs) has been systematically examined. Calculations have been carried out for six different basis sets and for nine theoretical procedures including unrestricted (UHF) and restricted (RHF) Hartree-Fock theo