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Calculation of matrix elements in relativistic quantum mechanics
Author(s) -
IlarrazaLomelí A. C.,
ValdésMartínez M. N.,
SalasBrito A. L.,
MartínezyRomero R. P.,
NúñezYépez H. N.
Publication year - 2002
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.10099
Subject(s) - relativistic quantum mechanics , eigenvalues and eigenvectors , dirac (video compression format) , matrix (chemical analysis) , physics , quantum mechanics , dirac equation , element (criminal law) , quantum , relativistic quantum chemistry , mathematical physics , theoretical physics , classical mechanics , chemistry , quantum dynamics , chromatography , political science , law , neutrino
Employing a relativistic version of a hypervirial result, recurrence relations for arbitrary nondiagonal radial hydrogenic matrix elements have recently been obtained in Dirac relativistic quantum mechanics. In this contribution honoring Professor Löwdin, we report on a new relation we have recently discovered between the matrix elements 〈2∣ r λ ∣1〉 and 〈2∣β r λ ∣1〉—where β is a Dirac matrix and the numbers distiguish between different radial eigenstates—that allow for a simplification and hence for a more convenient way of expressing the recurrence relations. We additionally derive another relation that can be employed for simplifying two‐center matrix element calculations in relativistic atomic or molecular calculations. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002