Pe ’ parameter

The Po value will be called a spatial-energy parameter, and the PE value - effective P-parameter. Effective PE-parameter has a physical sense of some averaged energy of valence electrons in atom and is measured in energy units, e.g. in electron-volts (eV). 

The values of P0- and PE-parameters of some elements calculated based on equations (2-5) are given in table 1. 

Simple dependence between PE-parameter and electron density at the distance r, can be obtained (according to the statistic model of atom) ... 

The rest of hydrogen atoms with boron PE-parameter equaled to 9.0624 eV have similar values with PE-parameters of 2P1 -orbitals of nitrogen atoms surrounding magnesium. 

Other data are not less important initial value of PE-parameter of 2S2-orbital of magnesium atom gives from PE-parameter (table 3) of radical (O-H) a=8.24 % and p 77-82 %. This p value can increase to even 100 % under the light action due to minor changes in dimensional characteristics of atoms-components. Absolute difference of these P-parameters equals 0.43 eV, thus corresponding to the changes in the scale of potentials during the synthesis of ATP. 

This initial process finishes with the participation of manganese-containing system connected with proteins of reaction center PS-2. Structural reconstruction can take place in manganese cluster (two-nucleus or four-nucleus) under the action of radiation [8, 9] from univalent state (4.9369 eV - this is similar to initial values of Mg PE-parameter) to bivalent (9.9414 eV) and further - to quadrivalent state (17.518 eV). 

For double bond of 2P1-orbital the carbon atom has PE-parameter - (8.5043 eV) - similar to PE-parameter of hydrogen atom (table 1). Therefore one of the freed hydrogen atoms join the double bond C=C available in NADPN with the formation of single bond with carbon atom [9],... 

In particular, electron transfer results in that phosphoric acid molecules present in ATP, NADP and NADPN contain oxygen atoms in the form of O". Spatial-energy interactions (including isomorphic) are objectively expressed both at similar and opposite electrostatic charge of atoms-components. Such interactions can also take place between two heterogeneous atoms, if only their PE-parameters are roughly equal, and geometric shapes of orbitals are similar or alike. 

The radiation energy hv in PS-1 promotes, apparently, the changes in dimensional characteristics of phosphorous and oxygen atoms from covalent to anion ones. Therefore, P0-parameters of free phosphorus and oxygen atoms are distributed at the distance of their anion radii 1.86 A and 1.40 A, respectively. This similarity of values of their PE-parameters a=5.19 % for 2P3-orbitals of phosphorous with 2P2-orbitals of oxygen (table 3). 

Such approximate equality of PE-parameters and geometric similarity of shapes of orbitals of atoms-components shows that actual degree of their interaction p= ()() %, thus... 

Sesquialteral bond was evaluated introducing the coefficient N=1.5 using the average value of oxygen PE-parameter for single and double bonds. 

Binding of C02 takes place in aqueous medium by the carboxylation reaction of ribulose-diphosphate (RuDP) with the formation of 3-phospho-glycerine acid (PGA) - table 5. Water molecule and radical C=0 at the distances of molecular interaction have quite similar values of PE-parameters for forming the general structural grouping of dimeric composite type. Total PE-parameter of water molecule and radical C=0 hearly equals PE-parameter of C02 and therefore the molecules of C02 and H20 join RuBP with the formation of two radicals COOH b PGA (table 5). In ferment RuDP- carboxylase, Mg atoms and 0" ions (5.4867 eV and 4.755 eV) play an active role, their PE-parameters similar to PE-parameter of radical COOH. 

Based on the results [5] the values of PE-parameters numerically equal (within 2%) total energy of valence electrons (U) by the atom statistic model. Using the well-known ratio between electron density (J3) and inneratomic potential by the atom statistic model, we can obtain the direct dependence of PE-parameter upon the electron density at the distance rt from the nucleus ... 

Validity of this equation was confirmed when calculating the electron density using dementi s wave functions and comparing it with electron density value calculated via PE-parameter value. 

Enzymatic systems can greatly contribute to the correlation of the degree of structural correlations. In this model the enzyme role is as follows active parts of its structure (fragments, atoms, ions) the PE-parameter value equal to the PE-parameter of the reaction final product. I.e. the enzyme is structurally tuned via I13B to obtaining the reaction final product, but will not join it due to imperfect isomorphism of its structure (in accordance with III). 

Based on equations (2-5) with initial data calculated with quantum-mechanical techniques [6-8], the values of P0-parameters of the majority of elements being tabulated constant values for each valence atom orbital were calculated. Mainly covalent radii were applied as a dimensional characteristic for calculating PE-parameter - by main type of chemical bond of interactions considered (table 1). For hydrogen atom also the value of Bohr radius and value of atomic ( metal ) radius were applied. 

Valence orbitals of sulfur and selenium atoms have quite similar values of P-parameters as well as the degrees of structural interactions (p). On the contrary, PE-parameters... 

It is also important to add that in contrast to S and Se, atomic structures of oxygen and carbon have great values of Pe-parameters and produce SEI at p= 100 %. 

The reliability of initial equations and regulations was proved with numerous calculations and comparisons. In particular, it was shown [8] that PE-parameter numerically equals the energy of valence electrons in a statistical atom model and is a direct characteristic of electron density in the atom at the given distance from the nucleus. 

Based on the physical sense of PE-parameter the given condition (2) is the condition of equality of effective values of structure atom orbitals (in the assumption of paired inter-atom interaction). In a more complicated case when the central atom (Ai) has heterogeneous surroundings consisting of atoms (A2, B, C) at different inter-nuclear distances, the condition of stable structure formation looks as follows ... 

In this case the adjustable parameters of the PES (4.41) are V0 = 18.52 kcal/mol, V = 5.62 kcal/mol, C = 1.07, 11 = 0.91, and w0 = 1.50x 1014s 1 [Bosch et al., 1990], As in the case of malonaldehyde, the PES parameters place this system between the sudden and adiabatic regimes. The PES contour map and the instanton trajectory for this case are shown in Figure 6.11. Benderskii et al. [1993] have utilized the instanton analysis to obtain the prefactor Bt = 54 and the tunneling splitting 1.4 cm-1, which is in excellent agreement with the value 1.30 cm-1 obtained by Bosch et al. [1990] from a quantum mechanical calculation. 

From Figure 27, one can see that the Pes parameter, both for free Hg, /36s, and Hg, pfsA, acquires a strong photoelectron energy dependence near threshold. This is due to an exchange of oscillator strengths in the two relativistic channels ns epi/2 and ns zp3/2. Thus, this is a relativistic effect. 

P0 and PE-parameters of free atoms were calculated based on equations (1, 2), the results of which are given in Table 1. For hydrogen atom the value of Bohr radius of hydrogen atom equaled to 0.529A and besides, for some cases - ionic radius (1.36A) were used as the main dimensional characteristics. 

The results of calculating the dissociation energy by equation (3) given in Table 3 showed that Pc=Do- For some molecules containing F, N and 0 the values of ion radius (in Table 3 marked with ) were used to register the ionic character of the bond in the process of PE-parameter calculation. For molecules C2, N2, 02 the calculations were done by divisible bonds. In other cases, the average values of bond energy were calculated. Computational data are not in conflict with the experimental [8],... 

With similar computation of average values of bond energy in complex structures the average values of PE-parameters (taken from Table 1) were considered as well, but taking valence sub-levels into account (Table 4). In these cases Pc=E (bond energy). 

Calculations of PE-parameter are given using ion radius based on the equation Pe=EP0 / r ... 

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