Computation of molecular vibrational frequencies using anomalous harmoniclike potentials
โ Scribed by Li, Xiangzhu; Paldus, Josef
- Book ID
- 120976109
- Publisher
- American Institute of Physics
- Year
- 2009
- Tongue
- English
- Weight
- 610 KB
- Volume
- 131
- Category
- Article
- ISSN
- 0021-9606
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
PM3 calculations of molecular vibrational frequencies are reported for 61 molecules. All techniques were applied to both well-behaved and badly behaved systems. Overall, MIND0/3 and MNDO were found to contain rather large errors whereas AM1 and PM3 were relatively accurate. Since no technique does w
Ab initio molecular geometries and vibrational frequencies of various isolated vanadate species NO,"-, HVO;-, H2V0;, and V,O;-) were calculated using different pseudopotentials. The relative merits of these were assessed by comparing the calculated molecular parameters with the corresponding values