✦ LIBER ✦

A theoretical study of small silicon clusters using an effective core potential

✍ Scribed by Celeste McMichael Rohlfing; Krishnan Raghavachari

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 505 KB
Volume: 167
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85469-s

No coin nor oath required. For personal study only.

✦ Synopsis

The structures and energies of small silicon clusters are investigated using an effective core potential (BCP), a double-zeta polarized basis set, and fourth-order Mlaller-Plesset perturbation theory. Excellent agreement is obtained with the results of recent all-electron calculations of Sit-Sin,. The ECP is used to examine Si, ,, which has not been previously characterized. The lowest energy structure of Sir, is found to be a distorted pentacapped trigonal prism, which offers further growth possibilities.

📜 SIMILAR VOLUMES

The application of effective core potent

The application of effective core potentials in heavy atom molecules: A study of small gold clusters and molecules as a function of theoretical method

✍ Joseph J. Belbruno 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 137 KB 👁 2 views

## Geometric parameters and energies have been calculated for the ground and first excited states of the gold dimer using effective core potentials (ECPs) and a range of standard density functional theory (DFT) models. After initial evaluation, the B3P86 theoretical model was the procedure employed

Structures and vibrational frequencies o

Structures and vibrational frequencies of vanadium (V) oligomers: An ab initio study using effective core potentials

✍ Paulo J. A. Ribeiro-Claro; Ana Margarida Amado; J. J. C. Teixeira-Dias 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 977 KB

Ab initio molecular geometries and vibrational frequencies of various isolated vanadate species NO,"-, HVO;-, H2V0;, and V,O;-) were calculated using different pseudopotentials. The relative merits of these were assessed by comparing the calculated molecular parameters with the corresponding values

ChemInform Abstract: A Gaussian-3 Theore

ChemInform Abstract: A Gaussian-3 Theoretical Study of Small Silicon—Lithium Clusters: Electronic Structures and Electron Affinities of SinLi- (n = 2—8).

✍ Dongsheng Hao; Jinrong Liu; Jucai Yang 📂 Article 📅 2009 🏛 John Wiley and Sons ⚖ 16 KB

ChemInform Abstract: Modeling Intermolec

ChemInform Abstract: Modeling Intermolecular Effects on Nonlinear Optical Properties of Transition-Metal Complexes. An Effective Core Potential Study.

✍ Thomas R. Cundari; Henry A. Kurtz; Tie Zhou 📂 Article 📅 2001 🏛 John Wiley and Sons ⚖ 25 KB 👁 1 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

A comparative study of effective core po

A comparative study of effective core potential and full-electron calculations in Mo compounds. I. An analysis of topological properties of bond charge distribution

✍ Anibal Sierraalta; Fernando Ruette 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 717 KB

## Abstract Effective core potential (ECP) and full‐electron (FE) calculations for MoS~4~^−2^, MoO~4~^−2^, and MoOCl~4~ compounds were analyzed. Geometry parameters, binding energies, charge distributions, and topological properties of the electronic density were studied for MoL bonds (L = S, O, C

ChemInform Abstract: Structure, Force Fi

ChemInform Abstract: Structure, Force Fields, and Vibrational Spectra of Molybdenum and Tungsten Hexafluoride Molecules: An ab initio Study with the Use of Relativistic Effective Core Potentials.

✍ V. V. Sliznev; V. G. Solomonik 📂 Article 📅 2000 🏛 John Wiley and Sons ⚖ 25 KB 👁 1 views