๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

A fixed-nuclei, ab initio treatment of low-energy electron-H2O scattering

โœ Scribed by T. N. Rescigno; B. H. Lengsfield


Publisher
Springer
Year
1992
Tongue
English
Weight
962 KB
Volume
24
Category
Article
ISSN
1434-6060

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


The low-lying electronic states of H2CN+
โœ J.R. Flores; J. Largo-Cabrerizo ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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'

Ab initio calculation of inner-sphere re
โœ Yuxiang Bu; Shuxiang Liu; Xinyu Song ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 460 KB

Two new models, and application of the ab initio MO method, for computing the inner-sphere reorganization energy (RE) of the hydrated ions participating in electron transfer reactions in solution and at electrodes are presented. The inner-sphere RE was calculated for the low-lying state ( ST0/6A,,)

Ab initio study of electronic energy tra
โœ Robert F. Sperlein; Michael F. Golde; Kenneth D. Jordan ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 637 KB

Potential energy calculations for the interaction of CO( a 'IT) with Hr( X 'C: ) are presented, both at the MC SCF level and with the inclusion of extensive configuration interaction. In C1, geometry, the lowest two 3BI surfaces exhibit a strongly avoided crossing. At the highest level of theory use