✦ LIBER ✦

Optimum hybrid orbitals in localized orbitals

✍ Scribed by Rudolf Polák

Publisher: John Wiley and Sons
Year: 1970
Tongue: English
Weight: 577 KB
Volume: 4
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560040305

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Using the criterion for maximizing the projection of localized bond orbitals onto the space spanned by the occupied MO's, a method for constructing hybrid orbitals of a molecule is described. For illustration purposes the method is applied to single‐determinant closed shell wave functions, calculated by means of ab initio and semiempirical procedures, for the molecules of methane, acetylene, ethylene, ethane, propylene, butadiene, ammonia and hydrogen cyanide. The predictions of hybridization are briefly discussed.

📜 SIMILAR VOLUMES

Localized Orbitals in Polyatomic Systems

✍ A. B. Kunz 📂 Article 📅 1969 🏛 John Wiley and Sons 🌐 English ⚖ 453 KB

Octahedral hybrid orbitals

✍ Linus Pauling 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 61 KB

Ikisgointed out. correcting the opposite statement by Boyle, that the original description d the shape of d sp octahedral hybrid orhitzls is correct.

Localized orbitals in nonmetallic ring s

Localized orbitals in nonmetallic ring systems

✍ P. Reinhardt; J.-P. Malrieu; À. Povill; J. Rubio 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 296 KB

Localized molecular Hartree᎐Fock orbitals have been determined by means of an iterative procedure consisting of orthogonalization and configuration interaction employing single excitations. For ring systems the rotational symmetry has been included explicitly to obtain Wannier-like orbitals suited f

Localized orbitals in hydrogen bonded sy

Localized orbitals in hydrogen bonded systems

✍ J. Koller; A. Ažman 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 147 KB

Localized orbitals in hydrogen bonded sy

Localized orbitals in hydrogen bonded systems

✍ P. Lindner; John R. Sabin 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 550 KB

Localized Orbitals in Polyatomic Systems

Localized Orbitals in Polyatomic Systems (II)

✍ A. B. Kunz 📂 Article 📅 1971 🏛 John Wiley and Sons 🌐 English ⚖ 295 KB

## Abstract Previously we have developed a technique for obtaining the charge density for closed shell solids in their ground state in the Hartree‐Fock approximation by a transformation to local orbitals. Using this first order local orbitals equation we obtain self‐consistent local orbitals for so