𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Analysis of chemical bonding in C2 using Dyson orbitals

✍ Scribed by Wei Tong; Robert C. Morrison; Orville W. Day Jr.

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
547 KB
Volume
60
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Multireference configuration interaction wave functions with single and double excitations were calculated for the ' Z; ground state of the C, molecule and the excited states of C z with symmetries ' 2:. ' 2 ; , 211u, and 211x. The corresponding ug, uu, T,,

and vx valence Dyson orbitals were calculated. Most of the density due to the valence electrons is accounted for by three ux, one a,, and one degenerate pair of nu Dyson orbitals. Electron correlation plays an important role in the bond strength of C, by increasing the occupation of the ug valence orbitals and decreasing the occupation of the u, and T,, valence orbitals.

πŸ“œ SIMILAR VOLUMES

Electron pairing and chemical bonds: Bon
Electron pairing and chemical bonds: Bonding in hypervalent molecules from analysis of Fermi holes
✍ Ponec, Robert; Duben, Anthony J. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 272 KB πŸ‘ 2 views

Bonding in the hypervalent molecules SF , BrF , PF , and SF was studied using multicenter bond order indices and examination of the eigenvalues and the eigenvectors of the Fermi holes of the constituent atoms. Diagonalization of the Fermi holes provided quantitative validation of Musher's categoriza

The structure and chemical bonding in th
The structure and chemical bonding in the N2CuX and N2Β·Β·Β·XCu (X = F, Cl, Br) systems studied by means of the molecular orbital and Quantum Chemical Topology methods
✍ Karolina Kisowska; Slawomir Berski; Zdzislaw Latajka πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 549 KB

## Abstract __Ab initio__ studies carried out at the MP2(full)/6‐311+G(2df) and MP2(full)/aug‐cc‐pVTZ‐PP computational levels reveals that dinitrogen (N~2~) and cuprous halides (CuX, X = F, Cl, Br) form three types of systems with the side‐on and end‐on coordination of N~2~: Nο£½Nο£ΏCuX (C~∞v~), N~2~ο£ΏC