Orbitai Theory

Pople J A and Beveridge D L 1970 Approximate Moieouiar Orbitai Theory (New York McGraw-Hill)... 

The next step in the deveiopment of moiecuiar orbitai theory is to consider the MOs formed by additive and subtractive overiap of atomic p orbitais. We use moiecuiar oxygen as a case study. 

We examine a more sophisticated treatment of bonding called moiecuiar orbitai theory, which introduces the concepts of bonding and antibonding moiecuiar orbitals. 

Table 7.2. Relative electronegativities of zeolite anion and haiides. Comparison of anion net charges caicuiated by molecuiar Orbitai Theory...

Hybridization ll, of course, compleiely unnecessary when using molecular orbitai theory, but is a convenience here since we are primarily concerned with the ir system. The VB and MO treatments of the 9 system are not significantly different in their results. 

Chapter 1 Homonuclear diatomic moiecuies moiecuiar orbitai (MO) theory 33... 

The periodic tabie consists of four biocks of elements that correspond ios,p, d, and/orbitals being fiiied. After/orbitals come g and h orbitais. In theory, if a g biock and an h block of elements existed, how iong wouid the rows of g and h elements be in this theoretical periodic tabie ... 

COVALENT BONDiNG AND ORBiTAL OVERLAP We recognize that eiectrons are shared between atoms in a covaient bond, in valence-bond theory, the bonding eiectrons are visuaiized as originating in atomic orbitais on two atoms. A covaient bond is formed when these orbitais overiap. 

Two structures ot WMe predicted using valence bond theory with sd hybrid orbitais. ... 

Molecular orbital theory the ligand group orbitai approach and application to triatomic moiecuies... 

Before leaving the discussion of the 1-determinant approximation, we note that since P and are both of sum-of-squares form, being determined by (5.3.13), any 1-detenninant wavefunction will have certain invariance properties. If we mix the or-orbitals (or the /3-orbitaIs, or both sets) among themselves to get a new set of (orthonormal) orbitals A, B,..., R,... then the determinant based on the new orbitals will ve exactly the same density functions as the original—in fact the two wavefunctions are, on expansion, identical. This invariance (Problem 3.5) is of considerable value in MO theory, linear combination of the MOs sometimes permitting the introduction of more localized orbitals (e.g. bond orbitals ) with a more immediate chemical interpretation. 

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