Total π-electron energy E is presented as a sum of first-neighbour interaction terms λ and contributions of cycles ζ [Equation (2)]. The main conclusion of the work is that the total effect of λ's is a constant, independent of the molecular structure. Therefore, E is an additive ...
Gutman, I (1995) An approximate Hückel total π-electron energy formula for benzenoid aromatics: Some amendments. Polyc. Arom. Comp. 4: pp. 271-274Gutman, I. (1995) An approximate Hückel total π-electron energy formula for benzenoid aromatics: Some amendments. Polyc. Arom. Comp. 4:...
1) total energy expression 总能量公式 1. The theoretical explanation to thetotal energy expressionof π-electron in conjugate molecules is anaglysed in this paper. 本文对共轭分子π电子总能量公式Eπ= rρrαr+2 r<sPrsβrs的理论诠释做了分析,通过用群论方法解决两个具体问题,指出了以往说法的局限性...
Rest Energy of proton and electron The expression for the total energy of an electron is given by the formula; {eq}E = \dfrac {1}{\sqrt { 1 - \frac {v^2}{c^2} } } m_0c^2 {/eq} wherein, {eq}m_0 {/eq} is the rest mass o...
We present details of the use of many-body perturbation theory, within the GW approximation, in computing ground-state total energies. We study the total energy using the Galitskii-Migdal formula with a Green function derived from the non-, partially- and fully-self-consistent GW approximation....
New simple empirical formulae for the total stopping power for electrons and positrons in matter have been derived from Wilson's theory. The formulae are valid for electrons and positrons in the energy region from 5 to 1000 MeV in absorbers of atomic number from Z = 1 to 92. Values of...
Recently, an analytical formula to reproduce total cross section data for electron scattering by diatomic molecules has been published by Liu and Sun (Phys. Lett. A 222 (1996) 233). This formula was derived by fitting available experimental data for intermediate and high energy to a one-paramet...
A detailed analysis for the accuracy of the proposed method is given. In particular, the use of only the first coefficient enables the authors to describe SCF binding energy for 2-18 electron atomic sequences with an error of less than 0.15%. 展开 ...
total energy/ Dewar formulatotal energiespower seriesone-electron density matrixbonding bond orbitalsHamiltonian matrixAn expression for the total energies of molecules E was derived using the power series for the one-electron density matrix (DM) P obtained previously in the basis of bond orbitals (...
In addition, for C3H4 and C4H6 ionization total cross sections were calculated with the binary-encounter Bethe (BEB) model to compare with the values predicted from the regression formula. Grand total cross section for electron scattering from UF6 molecules was also estimated over energy range from...