✦ LIBER ✦

Ab initio Molecular Orbital Calculations on Group 3 Elements and Their Halides

✍ Scribed by R. Amrutha; L. Sangeetha; Deepak Samuel; P. Chandran

Publisher: John Wiley and Sons
Year: 2010
Weight: 24 KB
Volume: 33
Category: Article
ISSN: 0931-7597
DOI: 10.1002/chin.200242001

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio molecular orbital calculations

Ab initio molecular orbital calculations on oxiranylidene and ethynol

✍ O.P. Strausz; R.K. Gosavi; H.E. Gunning 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 322 KB

Ab initlo double zeta quality SCF MO calculations were carried out on the total energies of the lowest singlet states of oviranylidene and ethynol with full geometrical optimization. The lowest energy paths and energy barrters for the isomertzation of oxiranylidene to ketene and to formylmethylene w

AB initio molecular orbital calculations

AB initio molecular orbital calculations on the benzyl, anilino and phenoxyl radicals

✍ A. Hinchliffe 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 214 KB

We report a high quality gaussian orbital calculation on the benzyl, anilino and phenoxyl radicals. We have also calculated the ESR hyperfine coupling constants for these radicals and find reasonably good agreement with experiment.

Ab initio molecular orbital calculations

Ab initio molecular orbital calculations on beryllium and magnesium atom reactions with water

✍ L.A. Curtiss; D.J. Frurip 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 618 KB

Ab uutlo molecular orbltal calculations are reported for beryllwm and magnesmm atom complcws with water. Be . OH2 and Mg OHz, .md for speaes resultmg from mscrtlon of the metal atom(s) Into tbc water molcculc. HBeOH, HhQKltf. HBcOBeH. and HhlgOhlgH

On the validity of polarization and corr

On the validity of polarization and correlation additivity in ab initio molecular orbital calculations

✍ Michael J. S. Dewar; Andrew J. Holder 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 301 KB

A common approximation used in ab initio molecular orbital calculations assumes that the changes in energy due to use of a larger basis set (as in the inclusion of polarization orbitals) and to allowance for electron correlation are additives. Thus, small basis sets may be used for correlated ab ini

Conformational Analysis of 1,2:3,4-Diepo

Conformational Analysis of 1,2:3,4-Diepoxides: Ab Initio and semiempirical molecular-orbital calculations

✍ Martin Nikles; Daniel Bur; Urs Séquin; Hanspeter Huber 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 German ⚖ 402 KB 👁 1 views

From the Ph. D. thesis of M . N . [l]. We call diepoxides 'open-chain' diepoxides, if they are not part of a larger ring system.

Ab Initio Molecular Orbital Calculations

Ab Initio Molecular Orbital Calculations on Allylic 1,3-Strain of Electron-Donor- and Electron-Acceptor-Substituted Alkenes

✍ Tietze, Lutz F. ;Schulz, Gerhard 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 427 KB 👁 1 views

## Abstract Ab initio calculations on the conformations of several electron‐rich and electron‐poor alkenes 2, 8–15 were performed up to the MP2/6–31G^\*^/RHF/6–31G^\*^ level. It was proven that allylic 1,3‐strain can be traced back to steric interactions between the allylic center and the (Z) subst