Some Observations on Molecular Orbital Theory

Abstract

The authors show, according to molecular orbital theory, why molecular orbital energies are not equally spaced above and below their constituent atomic orbital energies. Also, comments are made describing MO theory's ability to predict experimental properties such as bond length, dissociation energy, and the theory's incorrect ordering of the low-lying electronic states of C2.

In situ EELS study of dehydration of Al(OH)3 by electron beam irradiation

“…Meanwhile, the O 2s state splits into two states. This is consistent with the observations on the O 2 molecules [21]. According to the molecular orbital theory, the splitting of the O 1s state, however, is negligible, which is about 0.03 eV [21].…”

“…This is consistent with the observations on the O 2 molecules [21]. According to the molecular orbital theory, the splitting of the O 1s state, however, is negligible, which is about 0.03 eV [21]. Therefore, the contribution to O K-edge EELS is mainly from the O-O p* antibonding peak, which is usually located in the pre-edge region.…”

Trends in Strong Chemical Bonding in C2, CN, CN–, CO, N2, NO, NO+, and O2

“…From Table 1, the correlation energy, defined as ECCSD(T) -EHF, constitutes a very large part and often more than half of the total D0. C2 stands out by having a very poor HF description of bonding, as pointed out previously 3 , and a corresponding very large (~ 93%) contribution of correlation energy to D0. This makes the C-C bond in C2 the most correlated of those in the series.…”

“…The diatomic molecules of second-period elements C, N, and O are fundamental to our understanding of chemistry and are the basis of teaching chemical bonding and molecular orbital (MO) theory in chemistry classes [1][2][3] . N2 is notoriously inert and present at 78% in the atmosphere, whereas O2, with its paramagnetic state and role as main electron acceptor of higher life forms, makes up most of the remaining part.…”

“…The diatomic molecules of second-period elements C, N, and O are fundamental to our understanding of chemistry and are the basis of teaching chemical bonding and molecular orbital (MO) theory in chemistry classes. − N 2 is notoriously inert and present at 78% in the atmosphere, whereas O 2 , with its paramagnetic state and role as main electron acceptor of higher life forms, makes up most of the remaining part. CO and NO are important biological messenger molecules , and are central to a wide range of catalytic processes, and the molecules play a major role as ligands in coordination chemistry. − …”