Intra-atomic distances

The results fail to substantiate the claim of the inventors and in no way bear out the theory that the efficiency of nitraexplosives can be increased by the addn of nonexplosive materials having specified intra-atomic distances Ref J.D. Hopper, PATR 731 (April 1936) PATR 743 (July 1936)... 

S.No. Drugs Intra-Atomic Distances between O and N (A) Relative Cholinergic Activity... 

Pauling L (1947) Atomic radii and intra-atomic distances in metals. J Am Chem Soc 69 542-553... 

The distance between two electrons at a given site is given as ri2. The electron wave function for one of the electrons is given as (p(ri) and the wave function for the second electron, with antiparallel spin, is Hubbard intra-atomic energy and it is not accounted for in conventional band theory, in which the independent electron approximation is invoked. Finally, it should also be noted that the Coulomb repulsion interaction had been introduced earlier in the Anderson model describing a magnetic impurity coupled to a conduction band (Anderson, 1961). In fact, it has been shown that the Hubbard Hamiltonian reduces to the Anderson model in the limit of infinite-dimensional (Hilbert) space (Izyumov, 1995). Hence, Eq. 7.3 is sometimes referred to as the Anderson-Hubbard repulsion term. 

For the lower metal coverage considered ( 0.25 ML) (only reported for c-Zr02) we designed a 2x2 supercell, resulting in an intra-metal distance of 7.32 A (see Fig. 2). At this metal-metal distance there are neither Pd nor Pt interactions and the metal adlayer may be considered as composed of isolated atoms. As for = I (ML) three adsorption sites were investigated O, Zr and... 

Parameters used to define the CND0/S3 model. The interatomic coulomb integrals are specified in terms of their intra-atomic values (Y.,Yd) the distance between the atomic centers (U )... 

To provide new insights in the biological context of biomolecules, obtaining structural information is frequently essential. The tertiary structure of molecules with accuracy at the atom level can be calculated using NMR-derived data on intra-molecular atom distances and angles. Many biomolecules form complexes with each other, and the nature of these complex formations can be deduced from intermolecular distances and determination of the interaction surfaces in combination with computational docking procedures to determine their global structure. 

Excelsine.—The complete results of the X-ray crystallographic study of the monohydrate-hydriodide derivative of (+)-excelsine (43) have been published " (c/. Vol. 6, p. 260). This paper includes all positional parameters, bond angles and lengths, and other pertinent inter- and intra-molecular atomic distances. 

The induced transition dipole moments by the SAC-Cl method are shown in Fig. 39.8 as a function of the intemuclear distance. These induced moments are mainly due to the intra-atomic orbital mixing of the p-component of the Cs atom, caused by a reduction of the spatial symmetry of the system. The 6s2-5dS transition moment is induced at larger intemuclear distances than that of 6s2-7s2. The magnitude of the transition moment is reversed between the 5dS and 7s2 states at the avoided crossing point. 

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