𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of vertical ionization potentials by configuration interaction

✍ Scribed by Delano P. Chong; Stephen R. Langhoff


Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
478 KB
Volume
59
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Direct calculation of vertical ionizatio
✍ Stanislav Biskupička; V. Kvasnička; R. Klein πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 303 KB

The coupled-cluster method in an open-shell version with non-Hen&an model interaction is applied for direct calculation of vertical ionization potentials of closed-shell molecular systems. The theory is illustrated by calculation of vertical ionization potentials of the water molecule. The calculate

Calculation of the vertical ionization p
✍ L.S. Cederbaum; G. Hohlneicher; S. Peyerimhoff πŸ“‚ Article πŸ“… 1971 πŸ› Elsevier Science 🌐 English βš– 453 KB

## Reoziti 20 Aug&t 1971 The vertical ionization polentiak of formaklehyde are calculated by means of a perturbation theory which is based on the use of Green's functions. The results obtained ue discussed in comparison with the experimznta1 photoelectron spectrum.

Calculation of vertical ionization poten
✍ Tsutomu Minato; Delano P. Chong πŸ“‚ Article πŸ“… 1980 πŸ› Elsevier Science 🌐 English βš– 385 KB

The wrtlcal xcruzatlon potrnuals of dlfluoramme are calculated by perturbation correc~ons to Koopmans' theorem The calculation shows that dlfluoramme has three orerlappmg bands between 15 and 16 eV. The calculated results compare well wti~ the expenmental values. The photoelectron spectrum of dlnuor

Calculation of vertical ionization poten
✍ Prasanta K. Mukherjee; Delano P. Chong πŸ“‚ Article πŸ“… 1982 πŸ› Elsevier Science 🌐 English βš– 333 KB

The vertical ~oniznt~on potentials of the HF molecule were calculated by Raylegh-Schrodmger perturbation theory wth M cktenswe basis set of contracted gnu&n-type orbitis. The results are compared with cxistmg eupetunenlal values as WCU as those calculated by more elaborate many-body tecluuqucs.

Study of transition-state methods in the
✍ Patrick Duffy; Delano P. Chong πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 428 KB

The vertical ionization potentials of nine small molecules were computed by the deMon density functional program and different versions of the transition-state method and the results were compared with earlier calculations and with experiment. The average absolute deviation of the 38 computed ioniza