Ab initio molecular orbital calculation of the methyl nitrite syn-anti isomerization potential
β Scribed by Jerry A. Darsey; Donald L. Thompson
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 452 KB
- Volume
- 145
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The static polarizabilities, or, of various xanthone analogues (1-19) were estimated by ab initio molecular orbital calculations using the coupled perturbed Hartree-Fock (CPHF) method. The influence of basis sets on the calculated values was examined in detail and the reliability of the ECP approach
The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures