Electronic structure of saturated hydrocarbons in the semiempirical equivalent orbital method |
| |
Authors: | P N Dyachkov A A Levin |
| |
Institution: | (1) Institute of General and Inorganic Chemistry, Academy of Sciences, Moskwa, USSR |
| |
Abstract: | The problem of matrix elements of the Hartree-Fock Hamiltonian for saturated hydrocarbons in the EO method is considered. It is stated, that all the proposed scales of such parameters are incomplete or lead to an incorrect band structure of diamond. It is shown that the data on the band structure of diamond may be useful to obtain the full scale of the parameters for the calculations of the electronic structure of hydrocarbons. |
| |
Keywords: | CH4 C2H6 Diamond Saturated hydrocarbons electronic structure of " target="_blank">gif" alt="sim" align="MIDDLE" BORDER="0"> |
本文献已被 SpringerLink 等数据库收录! |