Robert J Hinde 2003 J. Phys. B: At. Mol. Opt. Phys. 36 3119 doi:10.1088/0953-4075/36/14/313
Robert J Hinde
Show affiliationsWe present coupled cluster ab initio calculations for the Mg–He and Ca–He van der Waals potential energy curves. Our calculations employ large atom-centred basis sets, diffuse interbond functions and a fully iterative treatment of single, double and triple excitations in the coupled cluster calculation, and also include corrections for core–valence correlation effects. The use of bond functions makes computations near the complete basis set limit tractable, while the coupled cluster approach gives potential energies in very good agreement with those obtained from full configuration interaction calculations. We find the Mg–He binding energy to be 5.00 cm−1 at an equilibrium distance of 5.1 Å, while the Ca–He binding energy is 3.43 cm−1 at an equilibrium distance of 5.9 Å. A fully iterative treatment of triple excitations increases the Mg–He binding energy by about 0.3 cm−1, or roughly 6% of the total well depth, when compared with typical perturbative treatments of triple excitations.
31.15.A- Ab initio calculations
31.50.-x Potential energy surfaces
33.15.Ry Ionization potentials, electron affinities, molecular core binding energy
Issue 14 (28 July 2003)
Received 18 March 2003
Published 7 July 2003
Robert J Hinde 2003 J. Phys. B: At. Mol. Opt. Phys. 36 3119
Roger A. Chevalier and Zhi-Yun Li 2000 ApJ 536 195
T Stauber and A Mielke 2003 J. Phys. A: Math. Gen. 36 2707
M B Shah et al 1985 J. Phys. B: At. Mol. Phys. 18 4245
G Lambiase 2003 Class. Quantum Grav. 20 4213
R C King et al 2007 J. Phys. A: Math. Theor. 40 10083
Ruth Lazkoz et al 2003 Class. Quantum Grav. 20 4135
Michael J. Wolff et al. 1998 ApJ 503 815
S Mair et al 2002 Phys. Med. Biol. 47 3719
C D McGuinness et al 2004 Meas. Sci. Technol. 15 L19