𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The ab-initio simulation of auger spectra

✍ Scribed by F. Tarantelli; L.S. Cederbaum; A. Sgamellotti


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
701 KB
Volume
76
Category
Article
ISSN
0368-2048

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Ab initio calculation of Auger spectra f
✍ B. Schimmelpfennig; S.D. Peyerimhoff πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 471 KB

We present theoretical Auger spectra for the CO molecule and use configuration interaction to describe electron correlation and relaxation effects in the core-excited ion states as well as in the final dicationic states. From the results of various calculations which take into account different amou

Ab initio simulation of the photoelectro
✍ Kurt M. Christoffel; Joseph S. Bittman; Joel M. Bowman πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 494 KB

Large scale, vibrational CI calculations using a global ab initio potential energy surface are used to calculate multidimensional Franck-Condon overlaps from the ground vibrational state of HCO-and DCO-to all final bound and several quasibound vibrational states of HCO and DCO. The resulting Franck-

Ab initio simulations of the NMR spectra
✍ Jan Cz. Dobrowolski; Joanna E. Rode; Joanna Sadlej πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 500 KB

The NMR shielding and indirect spin-spin coupling constants are calculated for 10 most stable conformers of b-alanine, using the B3LYP/aug-cc-pVTZ-su-1 level. In this study the focus is on determination of conformational effects and the intramolecular hydrogen bond on the NMR parameters for b-alanin

Ab initio simulation of the IR spectra o
✍ C. M. Zicovich-Wilson; F. J. Torres; F. Pascale; L. Valenzano; R. Orlando; R. Do πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 263 KB πŸ‘ 1 views

## Abstract IR spectra of pyrope Mg~3~Al~2~Si~3~O~12~, grossular Ca~3~Al~2~Si~3~O~12~ and andradite Ca~3~Fe~2~Si~3~O~12~ garnets were simulated with the periodic __ab initio__ CRYSTAL code by adopting an all‐electron Gaussian‐type basis set and the B3LYP Hamiltonian. Two sets of 17 __F__~1__u__~ Tr

Simulation of the LMM auger spectra of c
✍ P. Dubot; D. Jousset; V. Pinet; F. Pellerin; J. P. Langeron πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 English βš– 415 KB