๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Electronic structure of UH, UF, and their ions

โœ Scribed by M. Krauss; W. J. Stevens

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
775 KB
Volume
4
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

โœฆ Synopsis

A relativistic effective core potential (REP) has been generated for the uranium atom and used in selfconsistent-field calculations of the A states of UH, UF, and their ions. Energy curves were calculated at the base configuration level which ensures the dissociating atoms are described by Hartree-Fock wavefunctions. The electronic bonding of these molecules is found to be similar to that of comparable alkaline-earth hydrides and fluorides. The uranium 6 p , 6d, and 5f orbitals retain their atomic character but the orbitals extend into the bonding region and are distorted by overlap repulsion and electrostatic effects. Nonetheless, the atomic energetic coupling determines that low energy states will have the maximum spin multiplicity and maximum orbital angular momentum projection consonant with the charge-transfer bonding.

๐Ÿ“œ SIMILAR VOLUMES

Electronic structure of FO and its negat
Electronic structure of FO and its negative ions
โœ Peter Haaland ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 396 KB

Electronic structure calculations of FO and its anion have been performed at rhe QClSD(T) level of ab initio theory using 6-3 l+ G\* and extended Gaussian basis sets. The adiabatic electron affinity of FO is calculated to be 2.08 i 0.2 eV. The 'I+ anion, which is bound by 3 eV. dissociates to Ft O-r