Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Hamiltonian with electrons identified

A basic tenet of the Hiickel jr-electron theory is that the orbital energies add to give the TT-electron energy. Yet 1 demonstrated earlier that HF orbital energies do not add in this way, so the Hiickel Hamiltonian cannot be strictly identified with the HF Hamiltonian. [Pg.134]

The accepted wisdom is that the Hiickel Hamiltonian matrix should be identified with the matrix (h where G is the electron repulsion matrix of Chapter 6. The basis for this belief is that that the matrix (h has eigenvalues that do sum correctly to the electronic energy. [Pg.134]

H(r,Q) is the Hamiltonian of the interacting electrons and nuclei. The configuration variables of ne electrons, r=(r1,...,rnc), and nN nuclei, Q=(Qi,...,QnN) are defined with respect to a coordinate frame fixed in the laboratory. The nuclei are identified by their nuclear charges, Z=(eZ,...,eZ N), where e is the electron charge, and the mass vector (or block diagonal 3nNx3nN matrix) M=(m,.m ). [Pg.107]


See other pages where Hamiltonian with electrons identified is mentioned: [Pg.19]    [Pg.24]    [Pg.2]    [Pg.9]    [Pg.70]    [Pg.22]    [Pg.271]    [Pg.16]    [Pg.403]    [Pg.72]    [Pg.52]    [Pg.485]    [Pg.190]    [Pg.343]    [Pg.288]    [Pg.333]    [Pg.271]    [Pg.290]    [Pg.163]    [Pg.75]    [Pg.128]    [Pg.264]    [Pg.29]    [Pg.448]    [Pg.346]    [Pg.144]    [Pg.17]    [Pg.28]    [Pg.53]    [Pg.36]    [Pg.17]    [Pg.325]    [Pg.166]    [Pg.248]    [Pg.254]    [Pg.174]    [Pg.233]    [Pg.416]    [Pg.305]    [Pg.737]    [Pg.271]    [Pg.128]    [Pg.413]    [Pg.420]   
See also in sourсe #XX -- [ Pg.23 , Pg.24 , Pg.40 ]




SEARCH



Electron Hamiltonians

Electronic Hamiltonian

Electronic Hamiltonians

Hamiltonians electronic Hamiltonian

© 2024 chempedia.info