Relativistic corrections to the ground states of HD and D2 calculated without using the Born–Oppenheimer approximation
Literature Information
The Schrödinger equation for the ground states of the hydrogen molecules HD and D2 is solved variationally by treating the constituent particles of HD or D2 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 D2 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 2σ.
Related Literature
Electrochemical performance of ruthenium nanoparticles decorated on nitride carbon for non-enzymatic detection of hydrogen peroxide
Xia Cheng, Caili Xu, Qian Chen, Yi Wang, Yun Zhang, Guangyin Fan
DOI: 10.1039/C9AN01480B
Electrochemical sensors for rapid diagnosis of pathogens in real time
Olja Simoska, Keith J. Stevenson
DOI: 10.1039/C9AN01747J
SERS-based immunoassay using gold-patterned array chips for rapid and sensitive detection of dual cardiac biomarkers
Ziyi Cheng, Rui Wang, Yanlong Xing, Linlu Zhao, Jaebum Choo, Fabiao Yu
DOI: 10.1039/C9AN01260E
Strong electrochemiluminescent interactions between carbon nitride nanosheet–reduced graphene oxide nanohybrids and folic acid, and ultrasensitive sensing for folic acid
Chen Zhou, Yingmei Chen, Pengxiang Shang, Yuwu Chi
DOI: 10.1039/C6AN00664G
Soft-trilinear constraints for improved quantitation in multivariate curve resolution
Hamid Abdollahi, Paul J. Gemperline
DOI: 10.1039/C8AN00615F
Adaptive use of a personal glucose meter (PGM) for acute biotoxicity assessment based on the glucose consumption of microbes
Yuan Yu, Jie Shen, Jinfang Zhi
DOI: 10.1039/C5AN02478A
A two-photon fluorescent probe for bio-imaging of formaldehyde in living cells and tissues
Jun-Bin Li, Qian-Qian Wang, Lin Yuan, Yong-Xiang Wu, Xiao-Xiao Hu, Xiao-Bing Zhang, Weihong Tan
DOI: 10.1039/C6AN00473C
Styrylpyridine salts-based red emissive two-photon turn-on probe for imaging the plasma membrane in living cells and tissues
Lifang Guo, Ruoyao Zhang, Yuming Sun, Minggang Tian, Ge Zhang, Ruiqing Feng, Xuechen Li, Xiaoqiang Yu, Xiuquan He
DOI: 10.1039/C6AN00147E
A portable immunomagnetic cell capture system to accelerate culture diagnosis of bacterial infections
Saurabh Singh, Mohita Upadhyay, Jyoti Sharma, Shalini Gupta, Perumal Vivekanandan, Ravikrishnan Elangovan
DOI: 10.1039/C6AN00291A
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![5-Acetyl-2,3-dihydrobenzo[b]furan structure 5-Acetyl-2,3-dihydrobenzo[b]furan structure](https://static.chemtradehub.com/structs/908/90843-31-5-eea4.webp)
![[4-(Heptyloxy)phenyl]boronic acid structure [4-(Heptyloxy)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/136/136370-19-9-ad33.webp)

