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• W4322752854 abstract "Dynamics and energetic structure of largely fluctuating nonadiabatic electron wavepackets are studied in terms of Energy Natural Orbitals (ENOs) [K. Takatsuka and Y. Arasaki, J. Chem. Phys. 154, 094103 (2021)]. Such huge fluctuating states are sampled from the highly excited states of clusters of 12 boron atoms (B12), which have densely quasi-degenerate electronic excited-state manifold, each adiabatic state of which gets promptly mixed with other states through the frequent and enduring nonadiabatic interactions within the manifold. Yet, the wavepacket states are expected to be of very long lifetimes. This excited-state electronic wavepacket dynamics is extremely interesting but very hard to analyze since they are usually represented in large time-dependent configuration interaction wavefunctions and/or in some other complicated forms. We have found that ENO gives an invariant energy orbital picture to characterize not only the static highly correlated electronic wavefunctions but also those time-dependent electronic wavefunctions. Hence, we first demonstrate how the ENO representation works for some general cases, choosing proton transfer in water dimer and electron-deficient multicenter chemical bonding in diborane in the ground state. We then penetrate with ENO deep into the analysis of the essential nature of nonadiabatic electron wavepacket dynamics in the excited states and show the mechanism of the coexistence of huge electronic fluctuation and rather strong chemical bonds under very random electron flows within the molecule. To quantify the intra-molecular energy flow associated with the huge electronic-state fluctuation, we define and numerically demonstrate what we call the electronic energy flux." @default.
• W4322752854 created "2023-03-03" @default.
• W4322752854 creator A5011643927 @default.
• W4322752854 creator A5057039263 @default.
• W4322752854 date "2023-03-15" @default.
• W4322752854 modified "2023-09-30" @default.
• W4322752854 title "Energy natural orbital characterization of nonadiabatic electron wavepackets in the densely quasi-degenerate electronic state manifold" @default.
• W4322752854 cites W1504789449 @default.
• W4322752854 cites W1654581521 @default.
• W4322752854 cites W1967460177 @default.
• W4322752854 cites W1970900112 @default.
• W4322752854 cites W1972205963 @default.
• W4322752854 cites W1978608162 @default.
• W4322752854 cites W1980585959 @default.
• W4322752854 cites W1981717805 @default.
• W4322752854 cites W1984382318 @default.
• W4322752854 cites W1985115957 @default.
• W4322752854 cites W1985801172 @default.
• W4322752854 cites W1987268060 @default.
• W4322752854 cites W1988996307 @default.
• W4322752854 cites W1991918364 @default.
• W4322752854 cites W1997823125 @default.
• W4322752854 cites W1997997085 @default.
• W4322752854 cites W1998705128 @default.
• W4322752854 cites W2004226047 @default.
• W4322752854 cites W2008006945 @default.
• W4322752854 cites W2010949779 @default.
• W4322752854 cites W2011181838 @default.
• W4322752854 cites W2014209007 @default.
• W4322752854 cites W2015554204 @default.
• W4322752854 cites W2016688873 @default.
• W4322752854 cites W2017274654 @default.
• W4322752854 cites W2017308269 @default.
• W4322752854 cites W2019923061 @default.
• W4322752854 cites W2022950330 @default.
• W4322752854 cites W2042402202 @default.
• W4322752854 cites W2042487644 @default.
• W4322752854 cites W2045912147 @default.
• W4322752854 cites W2045917750 @default.
• W4322752854 cites W2047937197 @default.
• W4322752854 cites W2050967176 @default.
• W4322752854 cites W2053337631 @default.
• W4322752854 cites W2053606814 @default.
• W4322752854 cites W2070682174 @default.
• W4322752854 cites W2073873060 @default.
• W4322752854 cites W2077796804 @default.
• W4322752854 cites W2079919007 @default.
• W4322752854 cites W2085354509 @default.
• W4322752854 cites W2086521730 @default.
• W4322752854 cites W2089138661 @default.
• W4322752854 cites W2136250847 @default.
• W4322752854 cites W2156364948 @default.
• W4322752854 cites W2235040098 @default.
• W4322752854 cites W2279844906 @default.
• W4322752854 cites W2321842368 @default.
• W4322752854 cites W2323511279 @default.
• W4322752854 cites W2323724564 @default.
• W4322752854 cites W2325131227 @default.
• W4322752854 cites W2328400529 @default.
• W4322752854 cites W2329118757 @default.
• W4322752854 cites W2334929171 @default.
• W4322752854 cites W2344764502 @default.
• W4322752854 cites W2478966216 @default.
• W4322752854 cites W2491861284 @default.
• W4322752854 cites W2519654198 @default.
• W4322752854 cites W2584796767 @default.
• W4322752854 cites W2769854757 @default.
• W4322752854 cites W2884927300 @default.
• W4322752854 cites W2885400780 @default.
• W4322752854 cites W2906570248 @default.
• W4322752854 cites W2911075303 @default.
• W4322752854 cites W2921351943 @default.
• W4322752854 cites W2954661965 @default.
• W4322752854 cites W2970393514 @default.
• W4322752854 cites W3013382840 @default.
• W4322752854 cites W3014277971 @default.
• W4322752854 cites W3033162212 @default.
• W4322752854 cites W3090965509 @default.
• W4322752854 cites W3113917320 @default.
• W4322752854 cites W3124459946 @default.
• W4322752854 cites W3132944345 @default.
• W4322752854 cites W3135713268 @default.
• W4322752854 cites W3159530440 @default.
• W4322752854 cites W3176092674 @default.
• W4322752854 cites W3191491993 @default.
• W4322752854 cites W4200082375 @default.
• W4322752854 cites W4211118228 @default.
• W4322752854 cites W4220875472 @default.
• W4322752854 cites W4224109315 @default.
• W4322752854 cites W4255602038 @default.
• W4322752854 cites W4281386404 @default.
• W4322752854 cites W4281946413 @default.
• W4322752854 cites W4285493086 @default.
• W4322752854 cites W4293101974 @default.
• W4322752854 cites W4304098561 @default.
• W4322752854 cites W4311344394 @default.
• W4322752854 cites W4376849715 @default.
• W4322752854 doi "https://doi.org/10.1063/5.0139288" @default.
• W4322752854 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36948795" @default.
• W4322752854 hasPublicationYear "2023" @default.

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