Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems
作者： Jochen Autschbach , Niranjan Govind , Raymond Atta-Fynn , Eric J. Bylaska , John W. Weare
DOI: 10.1002/9781118688304.CH12
关键词: Computational chemistry 、 Nuclear engineering 、 Actinide 、 Chemistry
摘要:
sci-hub.se 参考文章(175)
Pekka Pyykkö, Michael Seth, Relativistic effects in nuclear quadrupole coupling Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). ,vol. 96, pp. 92- 104 ,(1997) , 10.1007/S002140050209
Werner Kutzelnigg, Solved and unsolved problems in relativistic quantum chemistry principles and practice of constraint programming. ,vol. 395, pp. 16- 34 ,(2012) , 10.1016/J.CHEMPHYS.2011.06.001
Dirk Andrae, Finite nuclear charge density distributions in electronic structure calculations for atoms and molecules Physics Reports. ,vol. 336, pp. 413- 525 ,(2000) , 10.1016/S0370-1573(00)00007-7
Kenneth G. Dyall, INTERFACING RELATIVISTIC AND NONRELATIVISTIC METHODS. I. NORMALIZED ELIMINATION OF THE SMALL COMPONENT IN THE MODIFIED DIRAC EQUATION Journal of Chemical Physics. ,vol. 106, pp. 9618- 9626 ,(1997) , 10.1063/1.473860
Michael Filatov, Dieter Cremer, Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory. Journal of Chemical Physics. ,vol. 122, pp. 064104- 064104 ,(2005) , 10.1063/1.1844298
L. Visscher, K.G. Dyall, Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions Atomic Data and Nuclear Data Tables. ,vol. 67, pp. 207- 224 ,(1997) , 10.1006/ADND.1997.0751
Ch Chang, M Pelissier, Ph Durand, Regular Two-Component Pauli-Like Effective Hamiltonians in Dirac Theory Physica Scripta. ,vol. 34, pp. 394- 404 ,(1986) , 10.1088/0031-8949/34/5/007
Wenjian Liu, Perspectives of relativistic quantum chemistry: the negative energy cat smiles Physical Chemistry Chemical Physics. ,vol. 14, pp. 35- 48 ,(2012) , 10.1039/C1CP21718F
Kenneth G. Dyall, Interfacing relativistic and nonrelativistic methods. IV. One- and two-electron scalar approximations Journal of Chemical Physics. ,vol. 115, pp. 9136- 9143 ,(2001) , 10.1063/1.1413512
Junji Seino, Hiromi Nakai, Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction. Journal of Chemical Physics. ,vol. 137, pp. 144101- 144101 ,(2012) , 10.1063/1.4757263