𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculations on the electronic spectrum of water

✍ Scribed by Robert J. Buenker; Sigrid D. Peyerimhoff

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
731 KB
Volume
29
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio SCF and CI calculations are reported for excitetion energies, oscillator strengths and geometry of , upper states in the low-energy electronic transitions of water. Good agreement is obtained with experimental data where available, both with regard to the location and intensity of the mricus speckal bends for this system. In addition several transitions of either weakly allowed or forbidden character respectivciy are predicted which have not yet been unambiguously identified via experimental techniques.

πŸ“œ SIMILAR VOLUMES

Molecular structure and electronic spect
Molecular structure and electronic spectrum of taspine: Semiempirical calculations
✍ Tsuguo Sato; Masahiro Kataoka πŸ“‚ Article πŸ“… 1999 πŸ› Journal of Heterocyclic Chemistry 🌐 English βš– 194 KB πŸ‘ 1 views

## Abstract AM1 calculations show that taspine has the three energy‐minima along the rotation‐like nuclear displacement of the dimethylaminoethyl group. They correspond to two enantiomeric structures and a __Cs__ structure, which have nearly equal energies. The energy barrier between the enantiomer

Theoretical analysis of the electronic s
Theoretical analysis of the electronic spectrum of GeH4 from ab initio CI calculations
✍ Javier FernΓ€ndez Sanz; Alain Dargelos πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 384 KB πŸ‘ 1 views

## Abstract __Ab initio__ CI calculations using pseudopotentials to describe germanium inner electrons are carried out on the low‐lying excited singlet states (__T__~2~) of GeH~4~. A theoretical analysis of these states in terms of Mulliken population of Rydberg orbitals for each state and oscillat