Group overlap integrals

The required group overlap integrals have been evaluated by Dunitz and Orgel (i 7), and are given by the expressions (correcting one minor typographical error),... 

Tables of overlap integrals (55-57) involving Slater functions are available, and most of those required in calculations on organometallic molecules may be obtained by interpolation. Details of the calculation of both individual and group overlap integrals are given in Sec. IV.

With the aid of the symmetry classification of Table IX, the interactions of the metal and arene orbitals can be split into those of the same symmetry type. To evaluate the group overlap integral between a given arene tt orbital... 

Insertion of these overlap integrals, the above trigonometric functions, and the coefficients given in Table VIII into the group overlap integral formulas give the values in Table XI. 

The resonance integrals may be calculated directly from the group overlap integrals either by assuming a proportionality constant k of the order 3 to 7 eV or by using a Wolfsberg-Helmholz formula (Sec. II.A). For simplicity we shall simply consider the one value of k, namely, 3.0 eV. The resonance integrals are then simply three times the values listed above in electron volts. 

Using the concept of group overlap integrals, equation (15) can be rewritten for a multi-ligand complex, and for a specific symmetry, in the form... 

The initial step in the development of the AOM is the supposition that the group overlap integrals may be factored... 

Table 8-10 Group Overlap Integrals—Octahedral Geometry3...

Similar procedures can be used to evaluate other group overlap integrals. The results for tetrahedral and octahedral geometries are given in Tables 8-9 and 8-10. 

Group overlap integrals can be used to obtain insight into bend strengths hi many molecular problems, for... 

Group Overlap Integrals and Estimated Orbital Energies for the VO(HjO) + Molecule Ion... 

B. Overlap Integrals.—The two atom overlap integrals (Sy s) between the various atomic orbitals were found in the tabulations available in the literature.39-48 The group overlap integrals (G j s) of interest in the M.O. calculation are related to the S s as... 

Group Overlap Integrals an Liganx>-Ligand Interactions for Square Planar Metal Complexes... 

The group overlap integrals are for Ni(CN ) . The atomic wave functions are 3d and 4s radial functions for nidsei from ret. ... 

The relationship between the GSJ and is given in Table II and the values of G(J for the three cases under discussion are given in Table III. The group overlap integrals calculated using wave functions derived by... 

We have named the elements of the matrix D <91) group angular overlap integrals (20). For the particular case of symmetry adapted functions, as here, the elements of 2>aI> <31) are the so-called group overlap coefficients, or the ratio between the group overlap integral and the diatomic overlap integral. 

---