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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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Ab initio calculations of the stability
✍ O.P. Bugaets; D.A. Zhogolev 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 365 KB

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

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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"