Wavefunction theory and density functional theory analysis of ground and excited electronic states of TaB and WB

Isuru R. Ariyarathna

doi:10.1039/d4cp02202e

journal article Open Access Jan 01, 2024

Wavefunction theory and density functional theory analysis of ground and excited electronic states of TaB and WB

Isuru R. Ariyarathna

Physical Chemistry Chemical Physics Vol. 26 No. 35 pp. 22858-22869 · Royal Society of Chemistry (RSC)

View at Publisher Save 10.1039/d4cp02202e

Abstract

Full potential energy curves, electronic configurations, spectroscopic parameters, dipole moments, and energetics of ground and excited electronic states of TaB and WB were studied using MRCI, MRCI+Q, CCSD(T), and DFT levels of theory.

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References

89

[1]

de Melo J. Phys. Chem. A (2022) 10.1021/acs.jpca.2c06978

[2]

Liu Angew. Chem., Int. Ed. (2019) 10.1002/anie.201903252

[3]

Liu J. Am. Chem. Soc. (2020) 10.1021/jacs.0c11112

[4]

Liu Phys. Chem. Chem. Phys. (2022) 10.1039/d1cp05189j

[5]

Merriles Inorg. Chem. (2023) 10.1021/acs.inorgchem.3c01042

[6]

Morse Chem. Rev. (2002) 10.1021/cr00076a005

[7]

Mosley Angew. Chem., Int. Ed. (2014) 10.1002/anie.201311326

[8]

Duncan Rev. Sci. Instrum. (2012) 10.1063/1.3697599

[9]

Harrison Chem. Rev. (2000) 10.1021/cr980411m

[10]

Claveau Phys. Chem. Chem. Phys. (2021) 10.1039/d1cp02492b

[11]

Ariyarathna Phys. Chem. Chem. Phys. (2019) 10.1039/c9cp04946k

[12]

de Melo J. Phys. Chem. A (2023) 10.1021/acs.jpca.2c08556

[13]

Ariyarathna Phys. Chem. Chem. Phys. (2024) 10.1039/d4cp01847h

[14]

Gong Chem. Rev. (2009) 10.1021/cr900185x

[15]

Claveau Phys. Chem. Chem. Phys. (2023) 10.1039/d2cp05480a

[16]

Ng J. Chem. Phys. (2011) 10.1063/1.3663619

[17]

Tzeli J. Chem. Phys. (2008) 10.1063/1.2821104

[18]

Ferrao J. Chem. Phys. (2013) 10.1063/1.4822162

[19]

Borin Int. J. Quantum Chem. (2011) 10.1002/qua.22963

[20]

Tzeli J. Phys. Chem. A (2020) 10.1021/acs.jpca.0c03208

[21]

Cernusak J. Chem. Phys. (2007) 10.1063/1.2741522

[22]

Demetriou Molecules (2023) 10.3390/molecules28248016

[23]

Welch Mol. Phys. (2023) 10.1080/00268976.2023.2248292

[24]

Merriles J. Chem. Phys. (2019) 10.1063/1.5113511

[25]

Merriles J. Phys. Chem. Lett. (2023) 10.1021/acs.jpclett.3c01712

[26]

Goudreau J. Mol. Spectrosc. (2015) 10.1016/j.jms.2015.05.009

[27]

Balfour Chem. Phys. Lett. (2008) 10.1016/j.cplett.2008.07.062

[28]

Zhen Chin. J. Chem. Phys. (2010) 10.1088/1674-0068/23/06/626-629

[29]

Ng J. Phys. Chem. A (2012) 10.1021/jp309093f

[30]

Cheung J. Phys. Chem. Lett. (2020) 10.1021/acs.jpclett.9b03484

[31]

Merriles J. Phys. Chem. A (2021) 10.1021/acs.jpca.1c02886

[32]

Borin J. Mol. Model. (2014) 10.1007/s00894-014-2285-6

[33]

Cheung J. Chem. Phys. (2020) 10.1063/5.0008484

[34]

Ye J. Chem. Phys. (2008) 10.1063/1.2901964

[35]

Ng J. Chem. Phys. (2012) 10.1063/1.4754157

[36]

Gingerich J. Chem. Phys. (1971) 10.1063/1.1675226

[37]

Ariyarathna J. Chem. Phys. (2022) 10.1063/5.0090128

[38]

Kalamse Bull. Mater. Sci. (2010) 10.1007/s12034-010-0036-6

[39]

Lischka Chem. Rev. (2018) 10.1021/acs.chemrev.8b00244

[40]

Vogiatzis Chem. Rev. (2019) 10.1021/acs.chemrev.8b00361

[41]

Ariyarathna Phys. Chem. Chem. Phys. (2018) 10.1039/c8cp01676c

[42]

Almeida J. Phys. Chem. A (2019) 10.1021/acs.jpca.9b05910

[43]

Ariyarathna Phys. Chem. Chem. Phys. (2020) 10.1039/d0cp02468f

[44]

Ariyarathna J. Quant. Spectrosc. Radiat. Transfer (2020) 10.1016/j.jqsrt.2020.107265

[45]

Almeida Phys. Chem. Chem. Phys. (2018) 10.1039/c8cp01251b

[46]

Conceptual Density Functional Theory

P. Geerlings, F. De Proft, W. Langenaeker

Chemical Reviews 2003 10.1021/cr990029p

[47]

Perspective: Fifty years of density-functional theory in chemical physics

Axel D. Becke

The Journal of Chemical Physics 2014 10.1063/1.4869598

[48]

Burke J. Chem. Phys. (2012) 10.1063/1.4704546

[49]

Yu J. Chem. Phys. (2016) 10.1063/1.4963168

[50]

Kohn Rev. Mod. Phys. (1999) 10.1103/revmodphys.71.1253

Showing 50 of 89 references

Cited By

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On the ground and excited electronic states of LaCO and AcCO

Isuru R. Ariyarathna · 2024

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Metrics

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Citations

89

References

Details

Published: Jan 01, 2024
Vol/Issue: 26(35)
Pages: 22858-22869
License: View

Authors

I

Isuru R. Ariyarathna

Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA

Funding

Los Alamos National Laboratory Award: 0240737PRD1

U.S. Department of Energy Award: 89233218CNA000001

Cite This Article

Isuru R. Ariyarathna (2024). Wavefunction theory and density functional theory analysis of ground and excited electronic states of TaB and WB. Physical Chemistry Chemical Physics, 26(35), 22858-22869. https://doi.org/10.1039/d4cp02202e

Wavefunction theory and density functional theory analysis of ground and excited electronic states of TaB and WB

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