𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A multireference configuration interaction study of photoelectron spectra of carbon tetrahalides

✍ Scribed by S. Roszak; M. Vijayakumar; K. Balasubramanian; W.S. Koski

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
592 KB
Volume
208
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Large scale multireference confauration interaction calculations of He(I) photoelectron spectra are presented for CC&, CBr, and CI.,. The spin-orbit coupling in CI, is also calculated using the relativistic configuration interaction approach. The theoretical results explain the salient features of the spectra. Calculated ionization energies are in good agreement with experimental data. The observed photoelectron peaks are reassigned based on the composition of the spin-orbit states in the relativistic configuration interaction.

πŸ“œ SIMILAR VOLUMES

Multireference configuration interaction
Multireference configuration interaction study of temporary anion states in haloforms
✍ S. Roszak; K. Balasubramanian; J.J. Kaufman; W.S. Koski πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 506 KB

Multireference confguration interaction study of potential energy curves for the ground and lowest excited states for dissociative electron attachment are presented for CHCls/CHCl,-, CHBrs/CHBr,-and CHI&XIr systems. Reasonable agreement has been found with available experimental data for electron at

A numerical test on the size consistency
A numerical test on the size consistency of some multireference configuration interaction approaches
✍ J. Rubio; A. Povill; F. Illas; J.P. Malrieu πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 656 KB

The size consistency of selected multireference CI approaches is tested on two model problems, namely seven non-interacting H, molecules at their equilibrium bond length r, or at 2r, and seven non-interacting Ne atoms, In all cases the results obtained from the two-class CIPSI method (which is a mul

Theoretical study of valance photoelectr
Theoretical study of valance photoelectron spectra of hypoxanthine, xanthine, and caffeine using direct symmetry-adapted cluster/configuration interaction methodology
✍ Hossein Farrokhpour; Fariman Fathi πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 700 KB

## Abstract UV photoelectron spectra of hypoxanthine, xanthine, and caffeine, up to 20 eV, were calculated and compared with the experimental spectra reported in literature. The calculations were performed using a novel version of the quantum mechanical symmetry‐adapted cluster/configuration intera