𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Repulsive 3∑− and low-lying (⩾ 1.9 eV) 3∑+ states of BeO

✍ Scribed by S.V O'Neil; P.K Pearson; H.F Schaefer III

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
540 KB
Volume
10
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Ab @itio calculations have been ca+d oit on thg low&t .3X_ and 3 XT #&es of beryllium oxide. A "double zeta plus p&ri&iok'~~set df Skater finctions was used. The self-konsistent-field wavefunction for the 3Z-state dis-&Gates prop&j to greun~ siate Be and 0 atoms and' is rep&ive.~EIecticm correlatiori was explicitly:considered for the ++~?atk u*, __ molecules. ne3x ~"ftiorder*' wavekunctio+, which ha&yielded reiiable dissocikon ene&es for other .&tomic sfate, which hi not b&n obs&kd experimentally,'k predicted to lie 1.91 eV above the lowest ' X+ state Red&ted spktroscopic constants fir the ?E? state are re =.1.384 A, we& 1234 cm-', aqd Be = 1.527

..

📜 SIMILAR VOLUMES

Low-lying stationary states of Si3H and
Low-lying stationary states of Si3H and its anion
✍ Josef Kalcher; Alexander F Sax 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 590 KB

The ground states of Si3H and Si3H-have been found as 2A l (C2v) and IA l (C2v), respectively, and both correspond to planar cyclic hydrogen-bridged geometries. The adiabatic electron affinity is calculated as 256 kJ/mol at the CCSD-(T) level of theory. The in-plane fluxionality of the neutral radic

ChemInform Abstract: Low-Lying Electroni
ChemInform Abstract: Low-Lying Electronic States of M3O9- and M3O92- (M: Mo, W)
✍ Shenggang Li; David A. Dixon 📂 Article 📅 2008 🏛 John Wiley and Sons ⚖ 15 KB 👁 2 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable v

Calculation and analysis of the low-lyin
Calculation and analysis of the low-lying excited 3,1Σ+ states of copper hydride
✍ M. Hliwa; J.C. Barthelat; M. Pélissier; F. Spiegelmann 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 346 KB

The lowest singlet and triplet Z + potential-energy curves for the copper hydride molecule are investigated by means of valence-only CI calculations using non-empirical pseudopotentials derived from relativistic atomic calculations. Calculated spectroscopic constants are in good agreement with exper