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ab initio Calculation of potential surfaces and geometry of nonrigid molecules

✍ Scribed by A. I. Boldyrev; O. P. Charkin

Publisher: SP MAIK Nauka/Interperiodica
Year: 1980
Tongue: English
Weight: 639 KB
Volume: 20
Category: Article
ISSN: 0022-4766
DOI: 10.1007/bf00753184

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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 calculations of the potential

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

✍ A. I. Boldyrev; O. P. Charkin; N. G. Rambidi; V. I. Avdeev 📂 Article 📅 1977 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 843 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 Optical Pro

Ab-Initio Calculation of the Optical Properties of Surfaces

✍ Onida, G. ;Del Sole, R. ;Palummo, M. ;Pulci, O. ;Reining, L. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 252 KB 👁 2 views

An ab initio study of anharmonic potenti

An ab initio study of anharmonic potential energy surfaces for bound water molecules

✍ Kersti Hermansson; Jan Lindgren 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 510 KB

One-dimensional potential energy expansions in stretching, bending and rigid-body translational and rotational coordinates up to fourth order have been calculated for bound Hz0 molecules by ab initio MO LCAO SCF methods. Water in crystalline ice and LiOH.H20 have been simulated by calculations on (H

Basis set dependence of ab initio geomet

Basis set dependence of ab initio geometry predictions for AB4 molecules

✍ Steven R. Ungemach; Henry F. Schaefer III 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 299 KB

Theoretical predictions of AB4 molecular structures are very sensitive to choice of basis set. This has been previously demonstrated for the SH4 and SF4 molecules. Here it is shown that while both minimum and double zeta basis sets predict ClK$ to have a C4v structure, the addition of d functions on