FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1770726724> ?p ?o ?g. }

• W1770726724 endingPage "29464" @default.
• W1770726724 startingPage "29421" @default.
• W1770726724 abstract "An elementary molecular process can be characterized by the flow of particles (i.e., electrons and nuclei) that compose the system. The flow, in turn, is quantitatively described by the flux (i.e., the time-sequence of maps of the rate of flow of particles though specified surfaces of observation) or, in more detail, by the flux density. The quantum theory of concerted electronic and nuclear fluxes (CENFs) associated with electronically adiabatic intramolecular processes is presented. In particular, it is emphasized how the electronic continuity equation can be employed to circumvent the failure of the Born-Oppenheimer approximation, which always predicts a vanishing electronic flux density (EFD). It is also shown that all CENFs accompanying coherent tunnelling between equivalent reactant and product configurations of isolated molecules are synchronous. The theory is applied to three systems of increasing complexity. The first application is to vibrating, aligned H2(+)((2)Σg(+)), or vibrating and dissociating H2(+)((2)Σg(+), J = 0, M = 0). The EFD maps manifest a rich and surprising structure in this simplest of systems; for example, they show that the EFD is not necessarily synchronous with the nuclear flux density and can alternate in direction several times over the length of the molecule. The second application is to coherent tunnelling isomerization in the model inorganic system B4, in which all CENFs are synchronous. The contributions of core and valence electrons to the EFD are separately computed and it is found that core electrons flow with the nuclei, whereas the valence electrons flow obliquely to the core electrons in distinctive patterns. The third application is to the Cope rearrangement of semibullvalene, which also involves coherent tunnelling. An especially interesting discovery is that the so-called pericyclic electrons do not behave in the manner typically portrayed by the traditional Lewis structures with appended arrows. Indeed, it is found that only about 3 pericyclic electrons flow, in contrast to the 6 predicted by the Lewis picture. It is remarkable that the time scales of these three processes vary by 18 orders of magnitude: femtoseconds (H2(+)((2)Σg(+))); picoseconds (B4); kilosceconds (semibullvalene). It is emphasized that results presented herein are appearing in the literature for the first time." @default.
• W1770726724 created "2016-06-24" @default.
• W1770726724 creator A5012311822 @default.
• W1770726724 creator A5017630866 @default.
• W1770726724 creator A5021459014 @default.
• W1770726724 creator A5021789321 @default.
• W1770726724 creator A5054582897 @default.
• W1770726724 creator A5067773568 @default.
• W1770726724 creator A5068255769 @default.
• W1770726724 creator A5082474161 @default.
• W1770726724 creator A5091170290 @default.
• W1770726724 date "2015-01-01" @default.
• W1770726724 modified "2023-10-16" @default.
• W1770726724 title "Quantum theory of concerted electronic and nuclear fluxes associated with adiabatic intramolecular processes" @default.
• W1770726724 cites W1529439172 @default.
• W1770726724 cites W1550590935 @default.
• W1770726724 cites W1564731255 @default.
• W1770726724 cites W1813361598 @default.
• W1770726724 cites W194243151 @default.
• W1770726724 cites W1964649529 @default.
• W1770726724 cites W1965246379 @default.
• W1770726724 cites W1965872582 @default.
• W1770726724 cites W1967218370 @default.
• W1770726724 cites W1968032001 @default.
• W1770726724 cites W1968833068 @default.
• W1770726724 cites W1968873129 @default.
• W1770726724 cites W1969434680 @default.
• W1770726724 cites W1970143690 @default.
• W1770726724 cites W1973114740 @default.
• W1770726724 cites W1974477998 @default.
• W1770726724 cites W1975165292 @default.
• W1770726724 cites W1976896001 @default.
• W1770726724 cites W1977095477 @default.
• W1770726724 cites W1977890798 @default.
• W1770726724 cites W1978955096 @default.
• W1770726724 cites W1979352912 @default.
• W1770726724 cites W1984246545 @default.
• W1770726724 cites W1984589302 @default.
• W1770726724 cites W1986009518 @default.
• W1770726724 cites W1991706167 @default.
• W1770726724 cites W1993077801 @default.
• W1770726724 cites W1996583702 @default.
• W1770726724 cites W1998705128 @default.
• W1770726724 cites W1999028254 @default.
• W1770726724 cites W1999515076 @default.
• W1770726724 cites W2000266969 @default.
• W1770726724 cites W2001389959 @default.
• W1770726724 cites W2003320348 @default.
• W1770726724 cites W2004972856 @default.
• W1770726724 cites W2005907447 @default.
• W1770726724 cites W2007515981 @default.
• W1770726724 cites W2008006945 @default.
• W1770726724 cites W2010275801 @default.
• W1770726724 cites W2010496412 @default.
• W1770726724 cites W2010889392 @default.
• W1770726724 cites W2014032943 @default.
• W1770726724 cites W2016263510 @default.
• W1770726724 cites W2019389765 @default.
• W1770726724 cites W2022815920 @default.
• W1770726724 cites W2023271753 @default.
• W1770726724 cites W2023867329 @default.
• W1770726724 cites W2025514637 @default.
• W1770726724 cites W2027009250 @default.
• W1770726724 cites W2028462972 @default.
• W1770726724 cites W2029532817 @default.
• W1770726724 cites W2030126197 @default.
• W1770726724 cites W2031169491 @default.
• W1770726724 cites W2031856796 @default.
• W1770726724 cites W2032436962 @default.
• W1770726724 cites W2036722446 @default.
• W1770726724 cites W2036945952 @default.
• W1770726724 cites W2037516101 @default.
• W1770726724 cites W2037682665 @default.
• W1770726724 cites W2037760370 @default.
• W1770726724 cites W2038927950 @default.
• W1770726724 cites W2040134477 @default.
• W1770726724 cites W2040267735 @default.
• W1770726724 cites W2040507685 @default.
• W1770726724 cites W2042487644 @default.
• W1770726724 cites W2043231685 @default.
• W1770726724 cites W2045917750 @default.
• W1770726724 cites W2046526712 @default.
• W1770726724 cites W2046577164 @default.
• W1770726724 cites W2049210732 @default.
• W1770726724 cites W2050453167 @default.
• W1770726724 cites W2050967176 @default.
• W1770726724 cites W2052136925 @default.
• W1770726724 cites W2053914795 @default.
• W1770726724 cites W2054160280 @default.
• W1770726724 cites W2055668479 @default.
• W1770726724 cites W2056739046 @default.
• W1770726724 cites W2057891271 @default.
• W1770726724 cites W2057905635 @default.
• W1770726724 cites W2058191366 @default.
• W1770726724 cites W2059963556 @default.
• W1770726724 cites W2062739549 @default.
• W1770726724 cites W2063591409 @default.
• W1770726724 cites W2063826406 @default.

• next