Bubin Sergiy, Adamowicz Ludwik
Department of Physics, School of Science and Technology, Nazarbayev University, Astana 010000, Kazakhstan.
Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721, USA.
Phys Rev Lett. 2017 Jan 27;118(4):043001. doi: 10.1103/PhysRevLett.118.043001.
A theoretical ab initio approach for calculating bound states of small atoms is developed and implemented. The approach is based on finite-nuclear-mass [non-Born-Oppenheimer (non-BO)] nonrelativistic variational calculations performed with all-particle explicitly correlated Gaussian functions and includes the leading relativistic and quantum electrodynamics energy corrections determined using the non-BO wave functions. The approach is applied to determine the total and transition energies for the lowest four ^{2}S electronic excitations of the boron atom. The transition energies agree with the available experimental values within 0.2-0.3 cm^{-1}. Previously, such accuracy was achieved for three- and four-electron systems.
开发并实现了一种用于计算小原子束缚态的理论从头算方法。该方法基于使用全粒子显式相关高斯函数进行的有限核质量[非玻恩 - 奥本海默(非BO)]非相对论变分计算,并包括使用非BO波函数确定的主要相对论和量子电动力学能量修正。该方法用于确定硼原子最低四个(^{2}S)电子激发态的总能量和跃迁能量。跃迁能量与现有实验值的符合程度在(0.2 - 0.3\ cm^{-1})以内。此前,对于三电子和四电子系统才达到这样的精度。