A practical scheme for ab initio determination of a crystal structure based on the Dirac equation

KARABIYIK H.

THEORETICAL CHEMISTRY ACCOUNTS, cilt.118, sa.4, ss.785-790, 2007 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 118 Sayı: 4
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1007/s00214-007-0317-3
  • Dergi Adı: THEORETICAL CHEMISTRY ACCOUNTS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.785-790
  • Anahtar Kelimeler: Dirac equation, regular approximations, X-ray crystallography, phase problem, REGULAR 2-COMPONENT HAMILTONIANS, SCATTERING FACTORS, X-RAY, RELATIVISTIC APPROXIMATION, PROJECTION OPERATORS, ELECTRON-SCATTERING, PERTURBATION-THEORY, WAVE-FUNCTIONS, QUANTUM
  • Dokuz Eylül Üniversitesi Adresli: Hayır

Özet

An applicable formulation of ab initio crystal structure determination based on the Dirac equation is presented. For this purpose, Dirac equation without regard to electron correlation effects is reduced to its spin-free one-component form by means of regular approximations, and then, connected to crystallographic notions. Thus, a relativistically valid structural description of a crystal structure is made possible by using single crystal X-ray diffraction data. The relativistic scheme was tested with a previously reported crystal structure containing heavy elements, and the results show that accuracy of the phase assignment process increases as the order of regular approximation is raised.