✦ LIBER ✦

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

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

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 457 KB
Volume: 44
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80400-9

No coin nor oath required. For personal study only.

✦ Synopsis

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

📜 SIMILAR VOLUMES

Ab initio MB RSPT calculations of barrie

Ab initio MB RSPT calculations of barriers of non-rigid rearrangements of complex hydrides LiBH4 and Li2BeH4

✍ Vladimír Kellö; Miroslav Urban; Alexander I. Boldyrev 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 392 KB

The relative stability of different contiiurations of the complex hydrides LiBH\_, and Li2BeH4 is investigated within the complete fourtharder many-body Rayleigh-Schr8dinger perturbation theory (hlB RSPT). ln the LiBH4 case, correlation effects bring about only minor changes. However for LizBeH a th

Ab initio molecular orbital studies of t

Ab initio molecular orbital studies of the structure and potential energy surface of the LiAlF4 complex

✍ L.A. Curtiss 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 653 KB

Ab initio moIecular orbital cakulations ha\e been carried out on various structures of the LiAlF4 complex using minimal and extended basis sets. A C2v structure u ith two fluorines in the bridge was found to be more stable than structures with one and three fluorines in the bridge\_ Migration of the

An ab initio calculation of the potentia

An ab initio calculation of the potential surface and rotation—vibration energies of the silyl radical

✍ P.R. Bunker; G. Olbrich 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 299 KB

WC have calculated 64 points on the ground electronic state potential energy surface of the silyl radical (SiHs) using the MRD CI technique. This potential surface gives an inversion barrier of 1951 cm-' and an equilibrium geometry of re = 1.480 A and ae(HSiH) = 1 1 1 .?. Using the non-rigid inverto

AB initio molecular orbital studies of t

AB initio molecular orbital studies of the structures and potential energy surfaces of the BeAlF5 and MgAlF5 complexes

✍ L.A. Curtiss; A. Heinricher 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 374 KB

Theoretical study of structural non-rigi

Theoretical study of structural non-rigidity and non-classical rearrangement of the complex Li2BeH4 molecule

✍ A.I. Boldyrev; L.P. Sukhanov; V.G. Zakhzevskii; O.P. Charkin 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 420 KB

The structure and stablty of different configuratlons of the LlzBeH4 molecule are calculated wthm the Hartree-Fock-Rootbaan method usmg double-zeta basis sets The cychc plane structure H-U H--BCH\_-L, >H IS the ground state The clawcal structure LI+.[ BeHa] 2-\* LI+ LS -2.5 kcal/mole lugher. An mtra

Ab initio MO calculations on the electro

Ab initio MO calculations on the electronic and geometric structure of fullerene dications, C2+60, and the double-ionization energy of C60

✍ Jan Hrušák; Helmut Schwarz 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 365 KB

Ab initio SCF calculations have been performed to determine the equilibrium geometry of the doubly charged firllerene, Cg . A significant Jahn-Teller distortion is found to be operative. The adiabatic double-ionization energy for the process C&I,) +Cg (DM) is calculated to be IE,,= 18.9 eV, this nu