Recc~xcd 9 Scprember 1985 Mulurefercnce Cl calculauons are reported for OH('fl). OH\* (jE\_ ) and OH'+ ("S-) usmg sereral basis sets lonwzmon pownrlals drrlved from the polenu,~l curves are compared to pre~mus calcular~ons .md to cxperrmenml xalues We shorn that the errors obmlned from the calculaho
MRD Cl calculations of some properties of the Li3 cluster
β Scribed by Hans-Ottmar Beckmann
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 202 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Non-relativistic (NR-Xat) and Dirac (DSW-Xat) spin-restricted calculations on the matrix isolated mu 3 cluster are reported, it is shown that the resolved hyperfine interactions arising from the apical gold atom and the anisotropic effects on the spin distribution and on the paramagnetic properties
) was prepared by transmetallation of Li 3 [N H 3 N] with anhydrous neodymium trichloride in THF. After recrystallization from diethylether/pentane (1 : 2) light blue crystals of 2 were obtained, which were characterized by single crystal X-ray diffraction. Space group: P2 1 /n, Z = 4, lattice dime
The single-configuratio approximation that has been used in previous calculations of the thermodynamic prop erties of microcrystalline clusters can lead to quite significant errors in calculated values of the thermodynamic functions. The origin of the errors and methods by wblch they can be minimize