Algorithms for calculating the leading quantum electrodynamics P(1/r(3)) correction with all-electron molecular explicitly correlated Gaussians

作者：Stanke Monika^*; Jurkowski Jacek; Adamowicz Ludwik

来源：Journal of Physics B: Atomic, Molecular and Optical Physics , 2017, 50(6): 065101.

DOI：10.1088/1361-6455/aa56ad

• molecular quantum electrodynamics
• quantum chemistry
• QED energy correction

Algorithms for calculating the quantum electrodynamics Araki-Sucher correction for n-electron explicitly correlated molecular Gaussian functions with shifted centers are derived and implemented. The algorithms are tested in calculations concerning the H-2 molecule and applied in ground-state calculations of LiH and H-3(+) molecules. The implementation will significantly increase the accuracy of the calculations of potential energy surfaces of small diatomic and triatomic molecules and their rovibrational spectra.

• 出版日期2017-3-28