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On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals

โœ Scribed by R. Ahlrichs; W. Kutzelnigg; W. A. Bingel


Publisher
Springer
Year
1966
Tongue
English
Weight
422 KB
Volume
5
Category
Article
ISSN
1432-2234

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Quantum chemical calculations on the pro
โœ Frank Schmitz; Werner Kutzelnigg ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 31 KB

Ab-initio pseudopotential and all-electron SCF calculations of the molecules ArF6. KrF6, XeF6 and the isoelectronic ions ClFs. BrF6-. IFe-have been performed with the TURBOMOLE and the GAUSSIAN90 programs. Geometry optimisation in Cj, symmetry leads for XeF6 to a distorted structure, for KrF6 to a