An ab-initio calculation of the Coulomb explosion of N2 after heavy-ion bombardment
✍ Scribed by H Hartung; B Fricke; T Morović; W.-D Sepp; A Rosén
- Book ID
- 103772756
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 201 KB
- Volume
- 69
- Category
- Article
- ISSN
- 0375-9601
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📜 SIMILAR VOLUMES
A b initio SCF calculations at the HF/3-21G level and semi-empirical MNDO calculations have been used to locate the stationary points on the CFzNz energy surface. Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 k J higher in energy a
## Abstract An __ab initio__ Hartree–Fock–Slater procedure was applied to the calculation of the electronic structure of polysulfanes, H~2~S~__n__~ (__n__ = 1–4) and the ions HS and S. Charge densities, overlap populations, and deprotonation energies are calculated; the latter appear well correlate