Molecular orbital derivative

The reader may now wish to compare the three bonding molecular orbitals derived in this manner with the three molecular orbitals shown at the end of the previous section. There is a strong resemblance. This similarity increases if, in the Walsh method, the 2pj/-derived molecular orbitals are allowed to mix with the (2s, 2pz)-... 

The bonding and antibonding cr orbitals are more stable than any of the six molecular orbitals derived from the 2 p orbitals. This is because the 2. S orbitals that generate the cr and cr orbitals are more stable than the 2 p atomic orbitals. 

Gao J (1997) Toward a molecular orbital derived empirical potential for liquid simulations. J Phys Chem B 101(4) 657-663... 

Gao J (1998) A molecular-orbital derived polarization potential for liquid water. J Chem Phys 109(6) 2346-2354... 

Wong and coworkers37 studied a series of both symmetrical and unsymmetrical tetraalkyltin compounds with different alkyl substituents, focusing their attention on the effect of these on the ionization energy of the highest occupied MOs. It is useful to recall the type of molecular orbitals deriving from the triply degenerate HOMO in the symmetrical R4M (local symmetry Td) upon substitution of one or more R ... 

Figure 8.6 The four molecular orbitals derived from overlap of p atomic orbitals...

The molecular orbitals derived from overlap of six p atomic orbitals as found in trienes are shown in Figure 8.7. Since there are six electrons to accommodate, as two paired electrons per orbital, the HOMO is n3. Thus, for 2,4,6-octatriene the disrotatory mode of reaction gives the trans isomer (Scheme 8.5). 

The H7+ molecule-ion, which consists of two protons and one electron, represents an even simpler case of a covalent bond, in which only one electron is shared between the two nuclei. Even so, it represents a quantum mechanical three-body problem, which means that solutions of the wave equation must be obtained by iterative methods. The molecular orbitals derived from the combination of two Is atomic orbitals serve to describe the electronic configurations of the four species H2+, H2, He2+ and He2. 

Molecular Orbital Derivation of Huckel s Rule 725 16-8 Aromatic Ions 726... 

Figure 2 Molecular orbital derivation of the frontier orbitals of a square planar PtL( complex.

A molecular orbital derived only from an atomic orbital of one atom lends neither stability nor instability to a molecule or ion when populated with electrons. 

J. Gao,/. Chem. Phys., 109, 2346-2354 (1998). A Molecular-Orbital Derived Polarization... 

It is useful to review the bonding in CO. The molecular orbital picture of CO, shown in Figure 5-14, is similar to that of N2. Sketches of the molecular orbitals derived primarily from the 2p atomic orbitals of these molecules are shown in Figure 13-12. 

L M a donation, L—>M tt donation and M—>L tt donation are terms used by inorganic chemists to describe the formation and filling of molecular orbitals derived from the overlap of metal and ligand orbitals. 

Figure 7.7 Molecular orbitals derived from two, three and four porbitals. Nodes are shown in red. Orbital phases are shown as shaded and white...

The Full Cl method can, of course, not be used in practical applications. The size of the secular problem is simply too large. It defines, however, a calibration point to which all molecular orbital derived method should converge. There exists today a number of FCI calculations on small molecules with limited basis sets, which can be used to test different approximations to the FCI wave function. 

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