High-level ab initio calculation of the stability of mercury–thiolate complexes
✍ Scribed by Enescu, Mironel; Manceau, Alain
- Book ID
- 121550468
- Publisher
- Springer
- Year
- 2014
- Tongue
- English
- Weight
- 654 KB
- Volume
- 133
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
Some fragments of the NH: potential surface have be.=n calculated by the SCF MO LCAO method using a basis of linear combinations of gaussian lobe functions. The NH; ion was found to be stable against dissociation into NH3 and H; or NH; and Hz. Its stability with respect to decomposition into NH; and
Ab initio molecular orbital calculations at levels of theory beyond G2 have been used to study the structures, relative stabilities, ionization potentials and heats of formation of [0, P, H] neutral and cationic species, which are involved in the reactions of P+ with water in the gas phase. OPH('A"