Spectroscopic constants from atomic properties: a machine learning approach

Literature Information

Publication Date 2023-11-06
DOI 10.1039/D3DD00152K
Impact Factor 0
Authors

X. Liu


View Original

Abstract

We present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive database, we employ Gaussian process regression to identify the most efficient characterization of molecules to predict the equilibrium distance, vibrational harmonic frequency, and dissociation energy. As a result, we show that it is possible to predict the equilibrium distance with an absolute error of 0.04 Å and vibrational harmonic frequency with an absolute error of 36 cm−1, including only atomic properties. These results can be improved by including prior information on molecular properties leading to an absolute error of 0.02 Å and 28 cm−1 for the equilibrium distance and vibrational harmonic frequency, respectively. In contrast, the dissociation energy is predicted with an absolute error ≲0.4 eV. Alongside these results, we prove that it is possible to predict spectroscopic constants of homonuclear molecules from the atomic and molecular properties of heteronuclears. Finally, based on our results, we present a new way to classify diatomic molecules beyond chemical bond properties.

Related Literature

Morphology and chemical states of size-selected Ptn clusters on an aluminium oxide film on NiAl(110)

Atsushi Beniya, Noritake Isomura, Hirohito Hirata, Yoshihide Watanabe

2014-07-01 Paper

DOI: 10.1039/C4CP01767F

Structural and dynamical characteristics of trehalose and sucrose matrices at different hydration levels as probed by FTIR and high-field EPR

M. Malferrari, A. Nalepa, F. Francia, W. Lubitz, A. Savitsky

2013-11-28 Paper

DOI: 10.1039/C3CP54043J

Spectro-microscopic photoemission evidence of charge uncompensated areas in Pb(Zr,Ti)O3(001) layers

Dana Georgeta Popescu, Marius Adrian Huşanu, Lucian Trupinǎ, Luminiţa Hrib, Lucian Pintilie, Alexei Barinov, Silvano Lizzit, Paolo Lacovig, Cristian Mihail Teodorescu

2014-11-05 Paper

DOI: 10.1039/C4CP04546G

Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations

T. S. Kuhlman, K. B. Møller, A.-N. Unterreiner

2014-04-30 Paper

DOI: 10.1039/C4CP00977K

Exploring zinc coordination in novel zinc battery electrolytes

Mega Kar, Bjorn Winther-Jensen, Maria Forsyth, Douglas R. MacFarlane

2014-04-24 Paper

DOI: 10.1039/C4CP00749B

Particle aggregation mechanisms in ionic liquids

Istvan Szilagyi, Tamas Szabo, Anthony Desert, Gregor Trefalt, Tamas Oncsik, Michal Borkovec

2014-04-07 Paper

DOI: 10.1039/C4CP00804A

PICVib: an accurate, fast and simple procedure to investigate selected vibrational modes and evaluate infrared intensities

Marcus V. P. dos Santos, Yaicel G. Proenza, Ricardo L. Longo

2014-07-07 Paper

DOI: 10.1039/C4CP02279C

Orientation effects in morphology and electronic properties of anatase TiO2 one-dimensional nanostructures. I. Nanowires

Dmitri B. Migas, Andrew B. Filonov, Victor E. Borisenko

2014-03-26 Paper

DOI: 10.1039/C3CP54988G

Reactive simulations of the activation barrier to dissolution of amorphous silica in water

Michael Kagan, Glenn K. Lockwood, Stephen H. Garofalini

2014-04-09 Paper

DOI: 10.1039/C4CP00030G

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

Source Journal

Digital Discovery

Digital Discovery
CiteScore: 0
Self-citation Rate: 0%
Articles per Year: 0

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.