[4] bonding schemes; the d orbital effects on in-plane bonding modes are also substantial. The charge distribution in these systems is best described as a zwitterionic form, because a significant amount of charge accumulates on the ring nitrogens.doi:10.1002/qua.560340824...
These facts suggest that it is incorrect to assume that the distribution of valence electrons that are shared with other atoms can be described by atomic-types, p, anddorbitals at all. Remember that these different orbitals arise in the first place from the interaction of the electron with the...
The mixing coefficient (tiðj1Þ) high of a covalency of the metal (fi) with ligand (fj) orbitals is associated with the covalency of the bond; it can be large due to their strong overlap or near degeneracy as described where Sij to the first order and ei À ej are the obvy...
Note that this results in anodebetween the atoms – an area where there is a change in phase and thusno orbital overlap(and therefore no electron density). This corresponds to the “antibonding” situation we described earlier, where the two nuclei are held closely together in space but lack ...
In the ground state of an atom, an electron enters the orbital with lowest energy first and subsequent electrons are fed in the order of increasing energies. This is called Aufbau principle. The word 'Aufbau' in German means 'building up'. Here, it re...
A multicenter multipole expansion of molecular electron density is described with centers chosen as the centroids of localized molecular orbitals. This sim... R Lavery,C Etchebest,A Pullman - 《Chemical Physics Letters》 被引量: 64发表: 1982年 Alpha-gamma decay studies of 261Sg and 257Rf The...
An ab_3 molecule is described as having a trigonal bipyramidal electron-pair geometry. How many non- bonding pairs reside on atom a? An atom in a molecule is surrounded by four pairs of electrons: o...
[4] bonding schemes; the d orbital effects on in-plane bonding modes are also substantial. The charge distribution in these systems is best described as a zwitterionic form, because a significant amount of charge accumulates on the ring nitrogens.Kim...
A non-empirical molecular orbital method, particularly suitable for calculations on cage-like molecules, is described. The method uses as basis functions the set of free-electron functions which are the solutions of Schrdinger's equation for an electron confined between two concentric, spherical ...
For both the 2mqn and 2cqn complexes, the HOMO is best described as a ligand based orbital which contains a small amount of Ru and NO character, while the LUMO is best represented by an antibonding overlap of the Ru(d) and 蟺* NO(p) orbitals. There is a large degree of mixing ...