Nonlinear geometry

HOCl is more stable than HOBr and HOI and its microwave spectrum in the gas phase confirms the expected nonlinear geometry with H-O 97pm, O-Cl 169.3 pm, and angle H-O-Cl 103 3° (cf. HOF, p. 857). All three... 

The DIM function has the advantage that it provides reasonable PE values at geometries for which there are no ab initio data available. The DIM function has also a provision for describing the nonlinear geometries even when no ab initio input was available for such configurations. 

Clary, D.C. (1991) Quantum reactive scattering of four-atom reactions with nonlinear geometry QH + H2 H2O + H. J. Chem. Phys. 95. 7298-7310. 

The basis set included two Is, 2s and 2p functions on fluorine, and two Is functions on each hydrogen atom. Each orbital was obtained as a linear combination of gaussian functions. Linear (0=0°) and nonlinear geometries (0 = 10, 30, 50, 70, 90°) were considered (Fig. 26). Single... 

Fe to shift into the ring center. The proximal histidine in the Fe coordination sphere (see Fig, lb) also moves and acts as a means of communicating between sub-units. Another feature of hemoglobin is designed to lessen its affinity for other ligands. The position of the distal histidine shown in Fig. lb forces coordination in a nonlinear geometry. This is favorable for 02 but not for strongly... 

That is, a molecule for which the minimum of the Born-Oppenheimer potential energy function corresponds to a nonlinear geometry. The theory of linear molecules is explained in chapter 17 of [1],... 

To avoid bonding with other, possibly harmful molecules, several histidine molecules — an amino acid — are placed around the oxygen-binding location, that effectively guards the location. There are two histidine molecules attached to each heme group, or subunit, in a hemoglobin complex. These cause a distortion in the protein shape so that only a molecule with a nonlinear geometry can bind to it. Similar to puzzle pieces, only the atom with the correct shape and symmetry can fit comfortably. 

In most applications, the structure is considered as having linear behavior, but nonlinearity of several types can be found nonlinear deformation models (rubber, etc.), nonlinear geometry (large deformations), plasticity (nonlinearity between strain and stress above the yield point), etc. Nonlinear structural analysis must almost inevitably be performed by numerical methods. 

Hydride ligands serve as acceptors when approached from the side by acids HA, giving the nonlinear geometry in Figure 3.42. ... 

Photoelectron spectroscopy has been performed on [Sb ] and [Bi ] cluster anions with photon energies of 4.03 eV and in some cases S.OeV [100], For the small clusters, density functional theory calculations of the detachment energies are presented. The geometric structures of the small anionic antimony and bismuth clusters are similar, and similar to those of other group 15 elements. For the neutral and anionic trimers nonlinear geometries, in particular Jahn-Teller-distorted triangles were obtained. 

In all cases, non-linear static analyses were performed with the effects of nonlinear geometry included. Both mechanical and temperature loads were applied incrementally if the adhesive or adherends were seen to yield and stress-strain distributions were reported at each load increment so that the joint behaviour could be monitored throughout the application of load. 

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