Non-Born–Oppenheimer variational method for calculation of rotationally excited binuclear systems. (26th August 2015)

• Record Type: Journal Article
• Authors: Kirnosov, Nikita; Sharkey, Keeper L; Adamowicz, Ludwik
• Is Part Of: Journal of physics. Volume 48:Number 19(2015:Oct. 01)
• Publication Date: 2015-08-26
• Subjects: rovibrational states -- non-Born–Oppenheimer method -- explicitly correlated Gaussian functions; 36.10.Ee -- 31.15.ve -- 31.15.vj -- 31.15.vn -- 31.15.xt; Atoms -- Periodicals; Molecules -- Periodicals; Optics -- Periodicals; Nuclear physics -- Periodicals; 539.6
• DOI: 10.1088/0953-4075/48/19/195101
• Languages: English
• ISSNs: 0953-4075

Abstract

Abstract: An algorithm for direct non-Born–Oppenheimer quantum mechanical variational calculations of bound states of binuclear systems with Coulombic interactions corresponding to the total angular momentum quantum number equal to one ( N = 1) is derived and implemented. Contributions corresponding to each of the particles being angularly excited are taken into account. All-particle explicitly correlated Gaussian basis functions with Cartesian angular factors are used in the approach. The method is tested in the calculations of various three-particle systems including heteronuclear electronic (HD + ) and muonic (e.g. ) ions.