𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An ab initio perturbed ion study of bulk ceria

✍ Scribed by J. Andrés; A. Beltrán

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
499 KB
Volume
221
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The ab initio perturbed ion method has been applied to CeOz in order to characterize the geometric, mechanical, thermodynamic and electronic properties of the ground state of this system. The lattice parameter is found to be 535.3 pm, the bulk modulus is 5977 MPa, the lattice energy is -98 17.3 kJ mol-' and the force constant associated with the breathing normal mode of the cerium hole is 46.2 kN m-r. The results are analyzed and compared with experimental data and previous theoretical results. The validity of the methodology is discussed.

📜 SIMILAR VOLUMES

Rotational barriers in the guanidinium i
Rotational barriers in the guanidinium ion: an ab initio study
✍ Joseph F Captaini; L Pedersen 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 294 KB

Ab initio molecular orbital calculations are performed on the guanidmium ion using the STO-3G and 4-3 1G basis sets. Values for the single. double, and tripte rigid barriers of rotation, aiong with values for the geometry optimized single barrier of rotation are obtained. In addition, molecular orbi

An ab initio study of HCuCO
An ab initio study of HCuCO
✍ Charles W. Bauschlicher Jr. 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 358 KB

HCuCO is studied using a large Gaussian basis set at the coupled cluster singles and doubles level of theory, including a perturbational estimate of the connected triples (CCSD( T) ). In contrast with C&O, HCuCO is linear. The Cu-CO bond in HCuCO is significantly stronger than in CuCO. These differe

ChemInform Abstract: Comparison of the B
ChemInform Abstract: Comparison of the Bulk and Surface Properties of Ceria and Zirconia by ab initio Investigations.
✍ Steve Gennard; Furio Cora; C. Richard A. Catlow 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 24 KB 👁 2 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 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

Formation of a2+ ions of protonated pept
Formation of a2+ ions of protonated peptides. An ab initio study
✍ Béla Paizs; Zoltán Szlávik; György Lendvay; Károly Vékey; Sándor Suhai 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 288 KB 👁 1 views

The mechanism of the formation of a2+ ions from b2+ ions occurring during fragmentation of protonated peptides is investigated using quantum chemical methods. The geometries of the stationary structures involved in two possible mechanisms, namely, a two-step mechanism via an open-chain acylium ion a