Valence ab initio calculation of the potential energy curves for Ca-rare gas van der Waals molecules
作者： E Czuchaj , M Krośnicki , H Stoll
DOI: 10.1016/S0301-0104(03)00274-X
关键词: van der Waals force 、 Excited state 、 Ab initio 、 Potential energy 、 Pseudopotential 、 Chemistry 、 Ground state 、 Atomic physics 、 Atom 、 Valence (chemistry)
摘要: Abstract Adiabatic potential curves for the ground state and several low-lying excited states of calcium atom interacting with rare gas (RG) atoms have been obtained in ΛS coupling scheme from valence ab initio complete-active-space multiconfiguration self-consistent-field (CASSCF)/complete-active-space multireference second-order perturbation theory (CASPT2) calculations. In calculations Ca 2+ RG 8+ atomic cores are represented by scalar-relativistic energy-consistent pseudopotentials. Core polarization core-valence correlation accounted adding a core (CPP) to Hamiltonian. Moreover, closed-shell single-reference coupled-cluster approach single double excitations including perturbative treatment triple (CCSD(T)) has used obtain more accurate ground-state species. The transition dipole moments 1 Σ Π correlating (3d) D (4p) P terms evaluated as function R . Fine structure molecular also studied using semi-empirical two-electron spin–orbit pseudopotential atom.
harvard.edu
elsevier.com
sci-hub.se 参考文章(33)
J. A. Bearden, A. F. Burr, Atomic energy levels U. S. Atomic Energy Commission. ,(1965)
Paul D. Kleiber, Kenneth M. Sando, Laser-absorption profiles of the calcium-rare-gas (4s 1 Sigma +-5s 1 Sigma +) molecular bands. Physical Review A. ,vol. 35, pp. 3715- 3718 ,(1987) , 10.1103/PHYSREVA.35.3715
John G. Kaup, Allen W. K. Leung, W. H. Breckenridge, Spectroscopic characterization of the metastable 3pπ 3Π0+,0− valence states and the 4s3Σ+ Rydberg states of the MgKr and MgXe van der Waals molecules Journal of Chemical Physics. ,vol. 107, pp. 5283- 5289 ,(1997) , 10.1063/1.474213
K. N. Kirschner, Theoretical investigation of Ca⋅RG, Ca+⋅RG, and Ca2+⋅RG (RG=Ar and Ne) complexes Journal of Chemical Physics. ,vol. 112, pp. 10228- 10235 ,(2000) , 10.1063/1.481665
E Czuchaj, M Krośnicki, H Stoll, Quasirelativistic valence ab initio calculation of the potential energy curves for the Hg–rare gas atom complexes principles and practice of constraint programming. ,vol. 263, pp. 7- 17 ,(2001) , 10.1016/S0301-0104(00)00344-X
Paolo Celani, Hans-Joachim Werner, Multireference perturbation theory for large restricted and selected active space reference wave functions Journal of Chemical Physics. ,vol. 112, pp. 5546- 5557 ,(2000) , 10.1063/1.481132
W. J. Alford, K. Burnett, J. Cooper, Polarization of collisionally redistributed light from the far wings of strontium-rare-gas systems Physical Review A. ,vol. 27, pp. 1310- 1313 ,(1983) , 10.1103/PHYSREVA.27.1310
E. Czuchaj, M. Krośnicki, H. Stoll, Quasirelativistic valence ab initio calculation of the potential-energy curves for Cd–rare gas atom pairs Theoretical Chemistry Accounts. ,vol. 105, pp. 219- 226 ,(2001) , 10.1007/S002140000206
Andreas Nicklass, Michael Dolg, Hermann Stoll, Heinzwerner Preuss, Ab initio energy‐adjusted pseudopotentials for the noble gases Ne through Xe: Calculation of atomic dipole and quadrupole polarizabilities Journal of Chemical Physics. ,vol. 102, pp. 8942- 8952 ,(1995) , 10.1063/1.468948
E. Czuchaj, F. Rebentrost, H. Stoll, H. Preuss, Semi-local pseudopotential calculations for the potential energies of the CaHe and CaNe systems Chemical Physics. ,vol. 138, pp. 303- 314 ,(1989) , 10.1016/0301-0104(89)87137-X