1. A theoretical study of As4S4: Bonding, vibrational analysis and infrared and raman spectra
- Author
-
Ajit Banerjee, James O. Jensen, and Janet L Jensen
- Subjects
Chemistry ,Infrared ,Gaussian ,Analytical chemistry ,Infrared spectroscopy ,Condensed Matter Physics ,Biochemistry ,Molecular physics ,Quantum chemistry ,Hot band ,Symmetry (physics) ,symbols.namesake ,Normal mode ,symbols ,Physical and Theoretical Chemistry ,Raman spectroscopy - Abstract
The structure, bonding, electron distribution, normal mode frequencies and the corresponding vibrational assignments of tetrarsenic tetrasulfide (As4S4) in D2d symmetry are examined theoretically using the gaussian 98 set of quantum chemistry codes at the HF, MP2 and B3LYP(DFT) levels of theory using the standard 6-311G* basis. By comparison to experimental normal mode frequencies deduced by Chapman [Spectrochim. Acta 24A(1968)1687] correction factors for predominant vibrational motions are determined and compared. Normal modes were decomposed into four nonredundant motions {As– As stretch, As– S stretch, As–S–As bend, and As–S–As wagging modes}.
- Published
- 2003