## Abstract The adsorption of NO molecules on small Pd~__n__~ (__n__ = 1−6) clusters has been studied using first‐principles density‐functional theory. Three adsorption sites were considered: vertex (on–top), bridge, and hollow. Adsorption is strong, ranging from 2 to 3 eV. In all cases NO adsorbs
Clustering of NO2− with nitrous acid molecules: Experimental and ab initio MO studies
✍ Scribed by S. Włodek; H. Wincel
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 526 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The gas-phase equilibria NO;.(HONO), _, + HONO# NO?(HONO), were measured in a high-prrssurc mass spcctromc-1cr between 240 and 350 I(. The following enthalpy channgcs were detcrmined:A.H:,1 = -31. aHy.2 = -21.6 and A$ 3 = -20.3 kcal/mol. These results are discussed in rchtion to the structures of NO;-(HONO),, deduced from ab initio h10 &Icuhtions.
📜 SIMILAR VOLUMES
The electronic states of the surface and bulk aluminum ions in y-Al,O, have been determined by using ab initio molecular orbital (MO) method. As bulk and surface models of y-AlzOs, [Al(OH),J3-" and [Al(OH),\_,]4-" (n=4, 6) clusters for one-unit model and [A120(OH>,,J4-" and [A120(OH),\_2]6-m (m=6, 1
## AbSbCt Collision experiments are reported for the generation and characterization of the neutral and cationic SisO, molecule. In addition to the experimental character&ion of Si202, high-level ab initio calculations ( CCSD (T ) /PVTZ//MP2/6-3 11 G (df ) ) have been performed in order to support
Insertion / N ligands / Terdentate
The charge-transfer complexes of 12 with the n-donors diethyl ether and diethyl sulfide were studied at the Hartree-Fock and MP2 levels. The structures were fully optimized using the 3-21G ( \* ) basis set as well as with effective core potentials. The calculations consistently yield a C2v structure