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	Relativistic corrections to the ground states of HD and D-2 calculated without using the Born-Oppenheimer approximation
	Yan, Zong-Chao1,2,3; Wang, Liming4
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2018-10-07
卷号	20期号:37页码:23948-23953
ISSN号	1463-9076
DOI	10.1039/c8cp04586k
英文摘要	The Schrodinger equation for the ground states of the hydrogen molecules HD and D-2 is solved variationally by treating the constituent particles of HD or D-2 on the same footing without assuming the Born-Oppenheimer approximation. The variational basis sets are constructed using Hylleraas coordinates that are traditionally adopted for few-electron atomic systems. The nonrelativistic energy eigenvalues are converged to the level of 10(-6) cm(-1). The leading-order relativistic corrections, including relativistic recoil terms, are calculated rigorously. Together with the higher-order relativistic and quantum electrodynamic corrections obtained by the Pachucki's group [Phys. Rev. A., 2017, 95, 052506; Phys. Rev. Lett., 2018, 120, 153001], we determine the dissociation energy of D-2 to be 36748.36240(28) cm(-1), which agrees with the recent experimental result of Liu et al. [J. Chem. Phys., 2010, 132, 154301] 36748.36286(68) cm(-1). For HD, the dissociation energy determined by us is 36405.78252(27) cm(-1), which deviates from the most accurate experimental result of Sprecher et al. [J. Chem. Phys., 2010, 133, 111102] 36405.78366(36) cm(-1) by about 2 sigma.
资助项目	Chinese National Natural Science Foundation[11774080] ; Chinese National Natural Science Foundation[11404101] ; NSERC of Canada ; CAS/SAFEA International Partnership Program for Creative Research Teams
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000446766300011
资助机构	Chinese National Natural Science Foundation ; Chinese National Natural Science Foundation ; NSERC of Canada ; NSERC of Canada ; CAS/SAFEA International Partnership Program for Creative Research Teams ; CAS/SAFEA International Partnership Program for Creative Research Teams ; Chinese National Natural Science Foundation ; Chinese National Natural Science Foundation ; NSERC of Canada ; NSERC of Canada ; CAS/SAFEA International Partnership Program for Creative Research Teams ; CAS/SAFEA International Partnership Program for Creative Research Teams ; Chinese National Natural Science Foundation ; Chinese National Natural Science Foundation ; NSERC of Canada ; NSERC of Canada ; CAS/SAFEA International Partnership Program for Creative Research Teams ; CAS/SAFEA International Partnership Program for Creative Research Teams ; Chinese National Natural Science Foundation ; Chinese National Natural Science Foundation ; NSERC of Canada ; NSERC of Canada ; CAS/SAFEA International Partnership Program for Creative Research Teams ; CAS/SAFEA International Partnership Program for Creative Research Teams
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/13360]
专题	武汉物理与数学研究所_理论与交叉研究部
通讯作者	Wang, Liming
作者单位	1.Chinese Acad Sci, Ctr Cold Atom Phys, Wuhan 430071, Hubei, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China 3.Univ New Brunswick, Dept Phys, Fredericton, NB E3B 5A3, Canada 4.Henan Normal Univ, Dept Phys, Xinxiang 453007, Henan, Peoples R China
推荐引用方式 GB/T 7714	Yan, Zong-Chao,Wang, Liming. Relativistic corrections to the ground states of HD and D-2 calculated without using the Born-Oppenheimer approximation[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(37):23948-23953.
APA	Yan, Zong-Chao,&Wang, Liming.(2018).Relativistic corrections to the ground states of HD and D-2 calculated without using the Born-Oppenheimer approximation.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(37),23948-23953.
MLA	Yan, Zong-Chao,et al."Relativistic corrections to the ground states of HD and D-2 calculated without using the Born-Oppenheimer approximation".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.37(2018):23948-23953.

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