MS  X  α  method and transition‐state procedure | Zendy

Murilo Oliveira P. | Zendy; Maffeo B. | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

MS X α method and transition‐state procedure

Author(s) -

Murilo Oliveira P.,

Maffeo B.

Publication year - 1981

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560200510

Subject(s) - consistency (knowledge bases) , ionization , excitation , state (computer science) , atomic physics , field (mathematics) , chemistry , physics , statistical physics , computational physics , mathematics , algorithm , quantum mechanics , discrete mathematics , ion , pure mathematics

Theoretical aspects of the MS X α method are analyzed. It is shown that real field self‐consistency is not achieved in an MS X α calculation and some consequences of this fact are discussed. The approximations involved in the use of the transition‐state procedure to evaluate ionization and excitation energies from a MS X α calculation are presented in some detail and commented.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research