✦ LIBER ✦

Reactivity of hydrogen with open and closed shell clusters

✍ Scribed by S.N. Khanna; P. Jena

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 381 KB
Volume: 218
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)e1490-8

No coin nor oath required. For personal study only.

✦ Synopsis

Using self-consistent calculations based on density functional theory we demonstrate that clusters with reduced chemical reactivity can be designed by suitably varying their size and composition. Analogous to the rare-gas atoms, clusters with closed electronic shells are found to be less reactive to gas molecules such as hydrogen while those with unfilled shells react strongly. This finding can form the basis for synthesizing a new class of cluster-assembled materials.

📜 SIMILAR VOLUMES

Optical excitation in small ionized sodi

Optical excitation in small ionized sodium clusters: closed-shell and open-shell systems

✍ C. Bréchignac; Ph. Cahuzac; F. Carlier; M. de Frutos; J. Leygnier 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 523 KB

Photoabsorption cross-section profiles have been obtained for closed-shell and open-shell ionized size-selected sodium clusters Na,+ , Na:, and Na:, The spill-out of the valence electron cloud explains the red-shifted collective excitation frequency with regard to the Mie frequency. Quantum-mechani

Shell-dependent reactivity of sodium clu

Shell-dependent reactivity of sodium clusters with oxygen

✍ T. Lange; H. Göhlich; U. Näher; T.P. Martin 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 183 KB

Variations in the reactivity of Nan for 100 ~< n ~< 800 with molecular oxygen are reported. They can be understood in terms of the recently observed large electronic shell closing effects in sodium clusters.

A critical assessment of closed- and ope

A critical assessment of closed- and open-shell heterocyclobutadienes

✍ Rama K. Mishra; Bijay K. Mishra 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 256 KB

Electron transmission spectroscopy and M

Electron transmission spectroscopy and MSXα study of closed-shell and open-shell metallocenes

✍ Alberto Modelli; Antonio Foffani; Maurizio Guerra; Derek Jones; Giuseppe Distefa 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 728 KB

t ia ToIara di sotto 89.40064 Ozzano Emilin (I30). Jta<v l'he elccrron trJnsrniwion spectra of fcrrocene, chrornoccne and vansdoccne, in tlte O-6 eV energy range:, are presented .utd interpreted with the aid of MS?& caiculrttions. Spin-spin interwtions induce the formation of sizeably split ne&vc sr

The equation-of-motion coupled-cluster m

The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states

✍ Donald C. Comeau; Rodney J. Bartlett 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 803 KB

The equationof-motion coupled-cluster method (EOM-CCSD) and its quadratic CI (EOM-QCISD) variant for excited states have been implemented in the ACES II program system. Results for open-and closed-shell reference states are reported for Be, N2, CO, 02, and 0,. The results show that EOM-CCSD and EOM-

Perturbative corrections to account for

Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories

✍ Miles J.O. Deegan; Peter J. Knowles 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 541 KB

The application of the coupled cluster method restricted to single and double excitations (CCSD) to a non-Hat-tree-Fock determinantal reference wavefunction is examined, with particular emphasis on the case of spin-restricted open shell reference states. By considering the perturbation expansions of