Chemical bonding nature

Less general in some respect, it emphasizes the chemical-bonding nature of the JT effect. Most important, in every JT case, its chemical nature can be revealed in a similar way. In any JT molecule, its symmetry-breaking instability is due to an energy stabilization of the respective chemical bonds. 

In the previous paper (13), we have discussed the chemical bonding nature of uranyl nitrate dihydrate and found that the bonding interaction is mainly due to the U 5f, 6d - O 2p components. In the present work, we carry out orbital overlap population analysis to understand contribution of each atomic orbital to the chemical bonding. The orbital overlap populations indicate strength of covalent bonds (19,20). 

An intermediate,, energy minimum on the potential energy profile of a reaction, however, clearly must have defined chemical bonding nature. In my view thus this picture seems to be very similar to the one we suggested in our work. 

To elucidate the role of f-type polarization functions on describing chemical bonds, natural bond orbital (NBO) analyses were carried out for the computational results of method ii. For the NBOs of S=0 bonds in all six derivatives, the contributions of f-type orbitals were largest of all 2-center bond NBOs. The second largest contributions of f-type orbitals were observed in NBOs of S-N bond. Both for S=0 and S-N, the contributions of f-type orbital of sulfur atoms were much larger than those of oxygen or nitrogen atoms. In addition, gross orbital populations of f-type... 

In 1932 Pauling formulated the first idea referring to the explanation of the chemical bond nature by introdueing the electronegativity (Pauling, 1932) ... 

LSM was investigated both theoretically [751,752] and experimentally [753] with a focus on the chemical-bonding nature, magnetic properties, metal-insulator transitions, structural transformations and surface properties. 

As before, the bond and bonding issues are addressed the soft-to-hard elassifieation for chemical bond nature and the soft-hard types of chemical bonding. 

Many of the techniques used to characterize the elemental, phase, and chemical bonding nature of the material require a knowledge of the atomic and molecular nature of matter and the interaction of probing species with tbe atoms and molecules. 

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