𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab Initio calculation of some electronically excited states of a hydrogen-bonded system: A preliminary report

✍ Scribed by Gregory Born; John R. Sabin

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
173 KB
Volume
9
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Excited electronic states of a hydrogen
Excited electronic states of a hydrogen bond: Bifluoride ion
✍ Richard Lozes; John R. Sabin πŸ“‚ Article πŸ“… 1979 πŸ› John Wiley and Sons 🌐 English βš– 166 KB

## Abstract We report here a summary of a limited CI calculation carried out on the __C__~∞__v__~ and __D__~∞__h__~ electronically excited states of bifluoride ion. This species is interesting as the prototype of a hydrogen‐bonded system. It is determined that the lowest‐lying excited states of the

The low-lying electronic states of H2CN+
The low-lying electronic states of H2CN+: a preliminary ab initio study
✍ J.R. Flores; J. Largo-Cabrerizo πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 393 KB

Ab initio molecular-orbital calculations have been carried out on the low-lying triplet and singlet electronic states of the H&N+ cation, at the SCF and Moller-Plesset levels of theory. Both triplet 'AZ and 3BZ electronic states have similar energies. The barriers to isomerization to the 'A" and 'A'

Proton polarizability of hydrogen-bonded
Proton polarizability of hydrogen-bonded chains: An ab initio SCF calculation with a model related to the conducting system in bacteriorhodopsin
✍ Johannes Fritsch; Georg Zundel; A. Hayd; M. Maurer πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 397 KB

The energy and dipole-moment surfaces of the proton motion in the hydrogen-bonded formic-acid -water-formats systern are calculated using an ab initio treatment. Such a system shows a very Ia+ proton pokuizability. The charge motion proceeds step-by-step. ## Consequences regarding the charge con