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AB initio calculations of the potential surfaces and geometry of nonrigid molecules I. The complex molecule LiBH4

✍ Scribed by A. I. Boldyrev; O. P. Charkin; N. G. Rambidi; V. I. Avdeev

Publisher: SP MAIK Nauka/Interperiodica
Year: 1977
Tongue: English
Weight: 843 KB
Volume: 18
Category: Article
ISSN: 0022-4766
DOI: 10.1007/bf00745421

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📜 SIMILAR VOLUMES

AB initio calculations of the potential

AB initio calculations of the potential surfaces and geometry of nonrigid molecules

✍ A. I. Boldyrev; O. P. Charkin 📂 Article 📅 1978 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 859 KB

ab initio Calculation of potential surfa

ab initio Calculation of potential surfaces and geometry of nonrigid molecules

✍ A. I. Boldyrev; O. P. Charkin 📂 Article 📅 1980 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 639 KB

Ab initio calculation of potential energ

Ab initio calculation of potential energy surface and geometric structure of the LiBH4 non-rigid complex molecule

✍ A.I. Boldyrev; O.P. Charkin; N.G. Rambidi; V.I. Avdeev 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 457 KB

Ab initio ca!cnLfwrrs arc rnadc for the ~rnporta~lt .LTLDS of the potcnti.ll energy \urfxc of the Li13114 complex molcculc.

Ab initio calculation of the structure o

Ab initio calculation of the structure of a complex LiBeH3 molecule

✍ A.I. Boldyrev; O.P. Charkin; N.G. Rambidi; V.I. Avdeev 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 345 KB

Ab initio calculations of the potential-

Ab initio calculations of the potential-energy surface of the NeH2 van der Waals molecule

✍ P.E.S. Wormer; J.P.C. Bernards; M.C.M. Gribnau 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 998 KB

Near ab-initio methods for the calculati

Near ab-initio methods for the calculations of large molecules: Comparison of pseudopotential and ab-initio results

✍ Roman Osman; Harel Weinstein 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 571 KB

Results from pseudopotential calculations on S-hydroxyindole, tryptamine, 5-hydroxytryptamine, 6-hydroxytryptamine and the imidazolium cation are compared to full ab-initio calculations. The localization of all molecular orbitals is found to be identical with the two methods. Orbital energies from t