Big Chemical Encyclopedia

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

Articles Figures Tables About

Muffin-Tin Orbitals and One-Centre Expansion

The starting point is now the energy-independent muffin-tin orbitals (6.11, 12) in the atomic-sphere approximation, i.e. [Pg.118]

We note that the augmented spherical Neumann Ntjl(r/St) and Bessel J (r) functions are in this case defined from a tail of radial dependence (r/S ) rather than (r/S) as in the energy-dependent orbital (8.1). The addition theorem (6.13,8.7) which represents the expansion in the sphere at q of the tail of the muffin-tin orbital centred at q must therefore be changed to include the correct radial dependences, i.e. (r/St). From (6.13,8.7) we find [Pg.119]

In this addition theorem the spherical harmonics iV are included in N.  [Pg.119]


See other pages where Muffin-Tin Orbitals and One-Centre Expansion is mentioned: [Pg.118]   


SEARCH



Muffin-tin

Muffin-tin orbitals

Muffins

Orbital centring

Orbital expansion

Orbitals expansions

Tin -ONE

© 2024 chempedia.info