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Ideas of relativistic quantum chemistry

✍ Scribed by Liu, Wenjian


Book ID
120308961
Publisher
Taylor and Francis Group
Year
2010
Tongue
English
Weight
346 KB
Volume
108
Category
Article
ISSN
0026-8976

No coin nor oath required. For personal study only.

✦ Synopsis


The basic ideas of relativistic quantum chemistry are highlighted, with the most important ingredients summarised as follows. (1) The restricted kinetic balance (RKB) condition, being both necessary and sufficient, serves as the cornerstone for the matrix representation of the Dirac-based Hamiltonian. (2) The concept of matrix transformation plays the key role in formulating two-component relativistic theories. Some popular ones, albeit presented as operators, are de facto matrix formulations in terms implicitly of the RKB condition. They merely make simple things complicated as a one-step block-diagonalization of the matrix Dirac equation can do the whole job. (3) The computational efficiency for both four-and two-component relativistic theories can be gained by means of the simple chemical idea of 'from atoms to molecule' without recourse to mathematical tricks. The two branches of relativistic theories have thus been made fully equivalent in all the aspects of simplicity, accuracy, and efficiency. It is concluded that the best relativistic electrons-only Hamiltonian has been found, which can be combined with any know-how correlation methods for electronic structure calculations of all the atoms in the Periodic Table . Most amazingly, the new quantum mechanical equation serves as a seamless bridge between the Schro¨dinger and Dirac equations. In short, the 'relativity problem' in chemistry has been solved.


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