Nonrelativistic energy levels of D2

Literature Information

Publication Date 2019-04-26
DOI 10.1039/C9CP01308C
Impact Factor 3.676
Authors

Jacek Komasa


View Original

Abstract

Nonrelativistic energies of the deuterium molecule, accurate to 10−7–10−8 cm−1 for all levels located up to 8000 cm−1 above the ground state, are presented. The employed nonadiabatic James-Coolidge wave functions with angular factors enable the high accuracy to be reached regardless of vibrational or rotational quantum number. The derivative of the energy with respect to the deuteron-to-electron mass ratio is supplied for each level, which makes the results independent of the future changes in this physical parameter and will enable its determination from sufficiently accurate experimental data.

Related Literature

High-mobility two-dimensional electron gas in SrGeO3- and BaSnO3-based perovskite oxide heterostructures: an ab initio study

Wu Tang, Jianli Cheng, Safdar Nazir, Kesong Yang

2016-10-27 Paper

DOI: 10.1039/C6CP05572A

Predicted low thermal conductivities in antimony films and the role of chemical functionalization

Tian Zhang, Yuan-Yuan Qi, Xiang-Rong Chen, Ling-Cang Cai

2016-10-24 Paper

DOI: 10.1039/C6CP05908B

Contents list

Front/Back Matter

DOI: 10.1039/C6CP90264B

Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination

Dhananjay Dey, Subhrajyoti Bhandary, Sajesh P. Thomas, Mark A. Spackman, Deepak Chopra

2016-10-31 Paper

DOI: 10.1039/C6CP05917A

Predicting molecular self-assembly at surfaces: a statistical thermodynamics and modeling approach

Simone Conti, Marco Cecchini

2016-10-21 Paper

DOI: 10.1039/C6CP05249E

A comparative study of Ni–Mn layered double hydroxide/carbon composites with different morphologies for supercapacitors

M. Li, F. Liu, X. B. Zhang, J. P. Cheng

2016-10-06 Paper

DOI: 10.1039/C6CP05119G

Salt gradient driven ion transport in solid-state nanopores: the crucial role of reservoir geometry and size

Chih-Yuan Lin, Fu Chen, Li-Hsien Yeh, Jyh-Ping Hsu

2016-10-12 Paper

DOI: 10.1039/C6CP06459K

Solvation dynamics of an ionic probe in choline chloride-based deep eutectic solvents

Y. Cui, K. D. Fulfer, J. Ma, T. K. Weldeghiorghis, D. G. Kuroda

2016-11-01 Paper

DOI: 10.1039/C6CP06318G

Conformational features of the Aβ42 peptide monomer and its interaction with the surrounding solvent

Prabir Khatua, Jaya C. Jose, Neelanjana Sengupta, Sanjoy Bandyopadhyay

2016-10-12 Paper

DOI: 10.1039/C6CP04925G

You might also like

Compound Q&A

What precautions should be taken when handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3)?

When handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3), it is ...

71193-32-32-Chloro-1,2-bis(4-m...
Compound Q&A

What industries use 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride (CAS: 224789-26-8)?

4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl...

224789-26-84-Ethoxy-3-(5-methyl...
Compound Q&A

How should Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) be stored?

Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) should be stored in a c...

2681-55-2Methyl 3-Oxo-4-Andro...
Compound Q&A

What are the main uses of (R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CAS: 909725-61-7)?

(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is primarily used i...

909725-61-7(R)-3-Amino-4-(3-hex...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-3)?

2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-...

1254120-14-32-Methyl-2-propanyl ...
Compound Q&A

Are there alternatives to (E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid (CAS: 135355-96-3) in synthesis?

There are alternative reagents that can be used in synthesis instead of (E)-4-(t...

135355-96-3(E)-4-(tert-Butoxy)-...
Compound Q&A

What are the physical and chemical properties of [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8)?

[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8) is a crystallin...

121202-20-8[2-(3-Chlorophenyl)-...
166249-17-8Methyl (2S)-[(4S)-2,...
Compound Q&A

What is the market or research trend for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0)?

The market for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0) is driven by its use...

42865-19-01-Bromo-2-isocyanato...
Compound Q&A

What are the main uses of 4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3)?

4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3) is primarily used in re...

147065-06-34-Nitro-D-phenylalan...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.