𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical study of the Si3C2 cluster

✍ Scribed by George E. Froudakis; Max Mühlhäuser; Aristides D. Zdetsis

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
571 KB
Volume
233
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Using ab initio calculations based on geometry optimizations at the MP2/DZ2P level various structural and bonding features of the Si3C 2 system have been investigated. The energies of the MP2 optimized structures are calculated using singles and doubles coupled cluster (CCSD) theory and the CCSD(T) method. The results show that the structure of lowest energy is a C2v pentagon. This planar structure is stabilized against competing three-dimensional geometries by strong Si-C bonds, in accordance with the stability criteria we have suggested earlier. The harmonic frequencies and isotopic shifts of this planar ground state structure are also calculated at the MP2/DZ2P level.

📜 SIMILAR VOLUMES

Theoretical study of silicon–sulfur clus
Theoretical study of silicon–sulfur clusters (SiS2)n− (n=1–6)
✍ Su-Fan Wang; Ji-Kang Feng; Chia-Chung Sun; Peng Liu; Zhen Gao; Fan-Ao Kong 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 312 KB 👁 2 views

The possible geometrical structures and relative stability of silicon-sulfur clusters (SiS 2 ) (n = 1-6) are explored by means of density functional theory (DFT) quantum chemical calculations. We also compare DFT with second-order Møller-Plesset (MP2) and Hartree-Fock (HF) methods. The effects of po

Theoretical study of the (H2O)6 cluster
Theoretical study of the (H2O)6 cluster
✍ C.J. Tsai; K.D. Jordan 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 643 KB

MP2 calculations are performed on selected structures of (H,O),. A prism-like structure is predicted to be lowest in energy, but three other structures are found to lie energetically within 0.3 kcal/mol of this structure. The S, hexagonal structure is predicted to lie 0.5-1.0 kcal/mol higher in ener

The structure of Si2C and Si3
The structure of Si2C and Si3
✍ Geerd H.F. Diercksen; N.E. Grüner; Jens Oddershede; John R. Sabin 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 304 KB
Steric effects on the dialkyl substitute
Steric effects on the dialkyl substituted X2C2Si silylenes: A theoretical study
✍ M. Z. Kassaee; S. M. Musavi; S. Soleimani-Amiri; M. Ghambarian 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 563 KB

## Abstract With the aim of recognizing the steric effects on the silylenic H~2~C~2~Si structures, ab initio and DFT calculations are carried out on 24 structures of X~2~C~2~Si (where X is hydrogen (H), methyl (Me), isopropyl (__i__‐pro), and __tert__‐butyl (__tert__‐Bu)). These species are at eith

Subcell Structure and Two Different Supe
Subcell Structure and Two Different Superstructures of the Rare Earth Metal Silicide Carbides Y3Si2C2, Pr3Si2C2, Tb3Si2C2, and Dy3Si2C2
✍ Wolfgang Jeitschko; Martin H. Gerdes; Anne M. Witte; Ute Ch. Rodewald 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 232 KB

The title compounds crystallize with a very pronounced subcell structure that has been determined from single-crystal X-ray di4ractometer data of all four compounds. Only subcell (and no superstructure) re6ections have been observed for Pr 3 Si 2 C 2 : space group Cmmm, a ‫؍‬ 396.7(1) pm, b ‫؍‬ 1645