Eassy on the molecular orbital of diatomic molecules and the plots of multicenter orbitals
Answers
Answer:
In the molecular orbital theory of H2, we consider the molecular orbitals as made up of the symmetric and antisymmetric combination of the individual 1s atomic orbitals on the two atoms. In general, however, there is more than one occupied orbital in the original atoms. The choice of the atomic orbitals needed to describe the molecular orbitals is known as the minimal basis set.
This is generally taken to be the atomic orbitals in the valence shell of the atoms.
Molecular orbitals are formed from the overlap of the basis atomic orbitals. Different atomic orbitals overlap in different ways, and this depends on the symmetry of the atomic orbitals.
σ orbitals
These are formed from the overlap of atomic orbitals which are spherically symmetric about the internuclear axis (this is normally defined as the z-axis).
Explanation:
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Explanation:
Molecular orbital theory revolutionized the study of chemical bonding by approximating the states of bonded electrons—the molecular orbitals—as linear combinations of atomic orbitals (LCAO). These approximations are made by applying the density functional theory (DFT) or Hartree–Fock (HF) models to the Schrödinger equation.
Molecular orbital theory and valence bond theory are the foundational theories of quantum chemistry.
Molecular orbital (MO) theory uses a linear combination of atomic orbitals (LCAO) to represent molecular orbitals resulting from bonds between atoms. These are often divided into three types, bonding, antibonding, and non-bonding. A bonding orbital concentrates electron density in the region between a given pair of atoms, so that its electron density will tend to attract each of the two nuclei toward the other and hold the two atoms together.[15] An anti-bonding orbital concentrates electron density "behind" each nucleus (i.e. on the side of each atom which is farthest from the other atom), and so tends to pull each of the two nuclei away from the other and actually weaken the bond between the two nuclei. Electrons in non-bonding orbitals tend to be associated with atomic orbitals that do not interact positively or negatively with one another, and electrons in these orbitals neither
contribute to nor detract from bond strength.[15]
Molecular orbital theory is used to interpret ultraviolet-visible spectroscopy (UV-VIS). Changes to the electronic structure of molecules can be seen by the absorbance of light at specific wavelengths. Assignments can be made to these signals indicated by the transition of electrons moving from one orbital at a lower energy to a higher energy orbital. The molecular orbital diagram for the final state describes the electronic nature of the molecule in an excited state.
Although in MO theory some molecular orbitals may hold electrons that are more localized between specific pairs of molecular atoms, other orbitals may hold electrons that are spread more uniformly over the molecule. Thus, overall, bonding is far more delocalized in MO theory, which makes it more applicable to resonant molecules that have equivalent non-integer bond orders than valence bond (VB) theory. This makes MO theory more useful for the description of extended systems.
An example is the MO description of benzene, C
6H
6, which is an aromatic hexagonal ring of six carbon atoms and three double bonds. In this molecule, 24 of the 30 total valence bonding electrons—24 coming from carbon atoms and 6 coming from hydrogen atoms—are located in 12 σ (sigma) bonding orbitals, which are located mostly between pairs of atoms (C-C or C-H), similarly to the electrons in the valence bond description. However, in benzene the remaining six bonding electrons are located in three π (pi) molecular bonding orbitals that are delocalized around the ring. Two of these electrons are in an MO that has equal orbital contributions from all six atoms. The other four electrons are in orbitals with vertical nodes at right angles to each other. As in the VB theory, all of these six delocalized π electrons reside in a larger space that exists above and below the ring plane. All carbon-carbon bonds in benzene are chemically equivalent. In MO theory this is a direct consequence of the fact that the three molecular π orbitals combine and evenly spread the extra six electrons over six carbon atoms.
Structure of benzene
In molecules such as methane, CH
4, the eight valence electrons are found in four MOs that are spread out over all five atoms. It is possible to transform the MOs into four localized sp3 orbitals. Linus Pauling, in 1931, hybridized the carbon 2s and 2p orbitals so that they pointed directly at the hydrogen 1s basis functions and featured maximal overlap. However, the delocalized MO description is more appropriate for predicting ionization energies and the positions of spectral absorption bands. When methane is ionized, a single electron is taken from the valence MOs, which can come from the s bonding or the triply degenerate p bonding levels, yielding two ionization energies. In comparison, the explanation in VB theory is more complicated. When one electron is removed from an sp3 orbital, resonance is invoked between four valence bond structures, each of which has a single one-electron bond and three two-electron bonds. Triply degenerate T2 and A1 ionized states (CH4+) are produced from different linear combinations of these four structures. The difference in energy between the ionized and ground state gives the two ionization energies.