Benchmark of density functional theory methods on the prediction of bond energies and bond distances of noble-gas containing molecules

Tai-Yuan Lai; Chun-Yu Yang; Hsiao-Jing Lin; Chang-Yu Yang; Wei-Ping Hu

doi:10.1063/1.3603455

Benchmark of density functional theory methods on the prediction of bond energies and bond distances of noble-gas containing molecules

The Journal of Chemical Physics ◽

10.1063/1.3603455 ◽

2011 ◽

Vol 134 (24) ◽

pp. 244110 ◽

Cited By ~ 45

Author(s):

Tai-Yuan Lai ◽

Chun-Yu Yang ◽

Hsiao-Jing Lin ◽

Chang-Yu Yang ◽

Wei-Ping Hu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Noble Gas ◽

Bond Energies ◽

Functional Theory

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Infrared and density functional theory studies of isoprene-water complexes in noble gas matrices

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2017.09.005 ◽

2017 ◽

Vol 341 ◽

pp. 27-34 ◽

Cited By ~ 1

Author(s):

Fumiyuki Ito

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Noble Gas ◽

Functional Theory

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Impact of tetragonal rings on the stability of small fullerenes encapsulated with noble gas: A density functional theory survey

Chemical Physics Letters ◽

10.1016/j.cplett.2012.03.055 ◽

2012 ◽

Vol 536 ◽

pp. 77-81 ◽

Cited By ~ 5

Author(s):

Wei-Wei Wang ◽

Jing-Shuang Dang ◽

Xiang Zhao

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Noble Gas ◽

Functional Theory ◽

The Stability

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PdnCO (n= 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling

The Journal of Physical Chemistry B ◽

10.1021/jp064467t ◽

2006 ◽

Vol 110 (47) ◽

pp. 24030-24046 ◽

Cited By ~ 39

Author(s):

Nathan E. Schultz ◽

Benjamin F. Gherman ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Ab Initio ◽

Density Functional ◽

Dipole Moments ◽

Bond Energies ◽

Functional Theory ◽

Cell Modeling ◽

Fuel Cell Modeling

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Theoretical Prediction on the New Types of Noble Gas Containing Anions OBONgO− and OCNNgO− (Ng=He, Ar, Kr and Xe)

Molecules ◽

10.3390/molecules25245839 ◽

2020 ◽

Vol 25 (24) ◽

pp. 5839

Author(s):

Cheng-Cheng Tsai ◽

Yu-Wei Lu ◽

Wei-Ping Hu

Keyword(s):

Density Functional Theory ◽

Electron Density Distribution ◽

Density Functional ◽

Noble Gas ◽

Structure Calculation ◽

Molecular Structures ◽

Fluoride Ion ◽

Functional Theory ◽

Dipole Interactions ◽

Induced Dipole

The fluorine-less noble gas containing anions OBONgO− and OCNNgO− have been studied by correlated electronic structure calculation and density functional theory. The obtained energetics indicates that for Ng=Kr and Xe, these anions should be kinetically stable at low temperature. The molecular structures and electron density distribution suggests that these anions are stabilized by ion-induced dipole interactions with charges concentrated on the electronegative OBO and OCN groups. The current study shows that in addition to the fluoride ion, polyatomic groups with strong electronic affinities can also form stable noble gas containing anions of the type Y−…NgO.

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Noble gas insertion compounds of hydrogenated and lithiated hyperhalogens

Physical Chemistry Chemical Physics ◽

10.1039/c9cp01284b ◽

2019 ◽

Vol 21 (36) ◽

pp. 20156-20165

Author(s):

Xiao-Ting Chang ◽

Ying Li ◽

Jia-Yuan Liu ◽

Hai-Di Ma ◽

Di Wu

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Density Functional ◽

Noble Gas ◽

Functional Theory ◽

Insertion Compounds

Based on density functional theory (DFT) calculations, hydrogenated hyperhalogen HM(BO2)2, lithiated hyperhalogen LiM(BO2)2 (M = Cu, Ag, Au), and their compounds with xenon were studied.

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Hartree-Fock and density functional theory study of remote substituent effects on heterolytic Fe-N bond energies ofp-G-C6H4NHFe(CO)2(η5-C5H5) andp-G-C6H4N(COMe)Fe(CO)2(η5-C5H5)

Journal of Physical Organic Chemistry ◽

10.1002/poc.3014 ◽

2012 ◽

Vol 25 (12) ◽

pp. 1275-1285 ◽

Cited By ~ 7

Author(s):

Qing Zeng ◽

Zucheng Li ◽

Yujie Zhang ◽

Zhirong Sun ◽

Yingzi Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Density Functional Theory Study ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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Remote substituent effects on homolytic FeC bond energies of p -G-C6 H4 CH2 Fe(CO)2 (η 5 -C5 H5 ) and p -G-C6 H4 (H)(CN)CFe(CO)2 (η 5 -C5 H5 ) studied by Hartree-Fock and density functional theory methods

Journal of Physical Organic Chemistry ◽

10.1002/poc.1828 ◽

2011 ◽

Vol 24 (11) ◽

pp. 1058-1066 ◽

Cited By ~ 9

Author(s):

Qing Zeng ◽

Zucheng Li

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Substituent Effects ◽

Bond Energies ◽

Functional Theory ◽

Hartree Fock ◽

Remote Substituent

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Metal−Benzene and Metal−CO Bond Energies in Neutral and Ionic C6H6Cr(CO)3Studied by Threshold Photoelectron−Photoion Coincidence Spectroscopy and Density Functional Theory

Journal of the American Chemical Society ◽

10.1021/ja012630m ◽

2002 ◽

Vol 124 (16) ◽

pp. 4487-4494 ◽

Cited By ~ 13

Author(s):

Yue Li ◽

John E. McGrady ◽

Tomas Baer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bond Energies ◽

Functional Theory ◽

Coincidence Spectroscopy

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Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

Theoretical Chemistry Accounts ◽

10.1007/s00214-019-2539-6 ◽

2020 ◽

Vol 139 (2) ◽

Cited By ~ 2

Author(s):

Davide Presti ◽

Jan Kadlec ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Excitation ◽

Bond Energies ◽

Excitation Energies ◽

Functional Theory ◽

Pair Density ◽

Exchange And Correlation

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Bond Energies and Bonding Interactions in Fe(CO)5-n(N2)n(n= 0−5) and Cr(CO)6-n(N2)n(n= 0−6) Complexes: Density Functional Theory Calculations and Comparisons to Experimental Data

The Journal of Physical Chemistry A ◽

10.1021/jp003097k ◽

2001 ◽

Vol 105 (15) ◽

pp. 3773-3787 ◽

Cited By ~ 18

Author(s):

David L. Cedeño ◽

Eric Weitz ◽

Attila Bérces

Keyword(s):

Experimental Data ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Bond Energies ◽

Functional Theory

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