A vibrational frequency and intensity analysis of the bonding structure of N2 on W(100)
โ Scribed by W. Ho; R.F. Willis; E.W. Plummer
- Publisher
- Elsevier Science
- Year
- 1980
- Weight
- 75 KB
- Volume
- 95
- Category
- Article
- ISSN
- 0167-2584
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๐ SIMILAR VOLUMES
The e โ ects of hydration on the structure and vibrational force รeld of the peptide group were examined by performing ab initio molecular orbital (MO) calculations on N-methylacetamide (NMA) and its clusters with up to three water molecules. The dielectric solvent e โ ect was taken into account by th
Self-consistent-field (SCF) and second-order MDller-Plesset (MP2) calculations, using large basis sets, have been carried out for the system X2...Y+, with X= H, D, and N and Y =Li and Na. In particular, the fundamental vibrational frequency shifts and intensities induced in the diatomic by the catio