Výsledky vyhledávání - "Kyoung-Koo Baeck"

Akademický článek

Thermochemistry of neutral and anionic sulfur fluorides SFn (n = 1–6): Revisited with theoretical G4/W1/W2 composite methods and the roles of metastable conformer of SF4− anion

Autor: Hyung-Cheol Ham, Pinit Ariyageadsakul, Kyoung Koo Baeck

Publikováno v: AIP Advances, Vol 10, Iss 12, Pp 125112-125112-10 (2020)

To augment previous theoretical studies of thermochemical properties such as the electron affinity (EA) and bond dissociation enthalpy (D298o) of neutral and anionic SFn (with n = 1–6), further extensive theoretical computations using Gaussian-4 an

Externí odkaz: https://doaj.org/article/74547c96ab1f467fb0565f61c7d234d8

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Nuclear wave-packet-propagation-based study of the electron-coupled, proton-transfer process in the charge-transfer state of FHCl exhibiting three electronic states in full-dimensional space

Autor: Pinit Ariyageadsakul, Kyoung Koo Baeck

Publikováno v: The Journal of chemical physics. 158(1)

The charge-transfer (CT) excited state of FHCl (F+H–Cl−), generated by the photodetachment of an electron from its precursor anion (FHCl−) by a photon energy of ∼9.5 eV, is a realistic prototype of two bidirectional-coupled reaction pathways,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::edd87891db02bd875830115ed45d301f
https://pubmed.ncbi.nlm.nih.gov/36610955

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Reactivities of zero-valent group 10 complexes toward organic isocyanates: synthesis of metallacycles containing dimeric isocyanate units, isocyanate cyclotrimerization, and computational chemistry

Autor: Young-Sung Han, Yongjoo Kim, Kang-Yeoun Jung, Kyoung Koo Baeck, Soon W. Lee, Gang Min Lee

Publikováno v: New Journal of Chemistry. 43:15614-15625

The reactions of [Pd(olefin)(PR3)2] (PR3 = PMe3, PMe2Ph) with two equivalents of an aryl or alkyl isocyanate afford cis-[Pd{–N(R)C(O)N(R)C(O)–}(PR3)2] (R = 1-naphthyl, 4-phenoxyphenyl), which are five-membered palladacycles bearing dimeric isocya

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6b2732f1c7c88877d7a5a24d7b4bcf03
https://doi.org/10.1039/c9nj03332g

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Wavepacket propagations for the early time dynamics of proton-coupled electron transfer in the charge-transfer state of NH

Autor: Pinit, Ariyageadsakul, Kyoung Koo, Baeck

Publikováno v: The Journal of chemical physics. 154(15)

A charge-transfer (CT) excited state of NH

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::8d60c95c1a560e7b65712bd4a132f3e9
https://pubmed.ncbi.nlm.nih.gov/33887927

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Practical and reliable approximation of nonadiabatic coupling terms between triplet electronic states using only adiabatic potential energies

Autor: Kyoung Koo Baeck, Heesun An

Publikováno v: Chemical Physics Letters. 696:100-105

The nonadiabatic coupling terms (NACTs, Fij’s) between triplet electronic states can be well approximated with a very simple equation suggested recently [J. Chem. Phys. 146, 064107 (2017)], using only adiabatic potential energies ( V i a and V j a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::60417593b8a8024f7e3b8ee07fb7d3b8
https://doi.org/10.1016/j.cplett.2018.02.036

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Akademický článek

Practical approximation of the non-adiabatic coupling terms for same-symmetry interstate crossings by using adiabatic potential energies only.

Autor: Kyoung Koo Baeck, Heesun An

Publikováno v: Journal of Chemical Physics; 2017, Vol. 146 Issue 6, p1-8, 8p, 1 Diagram, 1 Chart, 2 Graphs

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Wavepacket propagations for the early time dynamics of proton-coupled electron transfer in the charge-transfer state of NH3Cl complex

Autor: Kyoung Koo Baeck, Pinit Ariyageadsakul

Publikováno v: The Journal of Chemical Physics. 154:154305

A charge-transfer (CT) excited state of NH3Cl, generated by photo-detachment of an electron from the anionic NH3Cl− precursor, can be represented as H2N+–H–Cl− and proceeds to two chemical reactions: one reaction generating NH2 and HCl result

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::40aed29a6acbc921ef6e131d7aa813f6
https://doi.org/10.1063/5.0046247

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Basics of the time-dependent wave-packet propagation for photodissociations of polyatomic systems

Autor: Kyoung Koo Baeck

Publikováno v: International Journal of Quantum Chemistry. 116:634-643

A brief background on the quantum wave-packet propagation method for the study of photodissociation dynamics of polyatomic molecules is summarized as a short tutorial review. The main emphasis is on reasons to use the wave-packet propagation method,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fe19e5518cd215b6af93b9b5999e6c95
https://doi.org/10.1002/qua.25088

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Akademický článek

A practical and efficient diabatization that combines Lorentz and Laplace functions to approximate nonadiabatic coupling terms.

Autor: Heesun An, Kyoung Koo Baeck

Publikováno v: Journal of Chemical Physics; 2015, Vol. 143 Issue 19, p194102-1-194102-5, 5p, 1 Chart, 5 Graphs

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