The effect of the iterative triple and quadruple cluster amplitudes on the adiabatic potential curve in the coupled cluster calculations of the ground electronic state of the Yb dimer
作者： N. S. Mosyagin , A. N. Petrov , A. V. Titov
DOI: 10.1002/QUA.22913
关键词:
摘要: The dissociation energy, equilibrium internuclear distance, and spectroscopic constants for the 1Σ ground state of Yb2 molecule are calculated. relativistic effects introduced through generalized effective core potentials with very high precision. scalar coupled cluster method particularly well suited closed-shell van der Waals systems is used correlation treatment. Extensive basis sets were constructed used. relatively small corrections high-order amplitudes spin—orbit interactions taken into account using smaller density functional theory. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
sci-hub.se 参考文章(27)
Yixuan Wang, Michael Dolg, Pseudopotential study of the ground and excited states of Yb2. Theoretical Chemistry Accounts. ,vol. 100, pp. 124- 133 ,(1998) , 10.1007/S002140050373
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
A. V. Titov, N. S. Mosyagin, Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials: Atoms Hg and Pb and their compounds Journal of Chemical Physics. ,vol. 122, pp. 234106- ,(2005) , 10.1063/1.1914770
M. Guido, G. Balducci, Dissociation Energy of Yb2 Journal of Chemical Physics. ,vol. 57, pp. 5611- 5612 ,(1972) , 10.1063/1.1678267
Seiji Tsuzuki, Hans P. Lüthi, Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model The Journal of Chemical Physics. ,vol. 114, pp. 3949- 3957 ,(2001) , 10.1063/1.1344891
C. Hoyt, Z. Barber, C. Oates, T. Fortier, S. Diddams, L. Hollberg, Observation and absolute frequency measurements of the 1S0-3P0 optical clock transition in neutral ytterbium. Physical Review Letters. ,vol. 95, pp. 083003- 083003 ,(2005) , 10.1103/PHYSREVLETT.95.083003
Xiaoyan Cao, Michael Dolg, Pseudopotential study of lanthanum and lutetium dimers Theoretical Chemistry Accounts. ,vol. 108, pp. 143- 149 ,(2002) , 10.1007/S00214-002-0372-8
John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review B. ,vol. 46, pp. 6671- 6687 ,(1992) , 10.1103/PHYSREVB.46.6671
A. A. Buchachenko, G. Chałasiński, M. M. Szczęśniak, Interactions of lanthanide atoms: Comparative ab initio study of YbHe, Yb 2 and TmHe, TmYb potentials European Physical Journal D. ,vol. 45, pp. 147- 153 ,(2007) , 10.1140/EPJD/E2006-00263-3
Andréi Zaitsevskii, Elena Rykova, Nikolai Mosyagin, Anatoly Titov, Towards relativistic ECP / DFT description of chemical bonding in E112 compounds: spin-orbit and correlation effects in E112X versus HgX (X=H, Au) Central European Journal of Physics. ,vol. 4, pp. 448- 460 ,(2006) , 10.2478/S11534-006-0029-7