Algorithms for calculating the leading quantum electrodynamics P(1/r3) correction with all-electron molecular explicitly correlated Gaussians. (22nd February 2017)

• Record Type: Journal Article
• Authors: Stanke, Monika; Jurkowski, Jacek; Adamowicz, Ludwik
• Is Part Of: Journal of physics. Volume 50:Number 6(2017:Mar. 15)
• Publication Date: 2017-02-22
• Subjects: molecular quantum electrodynamics -- quantum chemistry -- QED energy correction; 31.15.ac -- 31.15.xt -- 31.15.aj -- 31.15.vj; Atoms -- Periodicals; Molecules -- Periodicals; Optics -- Periodicals; Nuclear physics -- Periodicals; 539.6
• DOI: 10.1088/1361-6455/aa56ad
• Languages: English
• ISSNs: 0953-4075

Abstract

Abstract: 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 H2 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.