Discontinuous transition between Zundel and Eigen for <inline-formula> <tex-math> <?CDATA ${{\rm{H}}}_{5}{{\rm{O}}}_{2}^{+}$?> </tex-math><mml:math><mml:mrow><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>5</mml:mn></mml:msub><mml:msubsup><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn><mml:mo>+</mml:mo></mml:msubsup></mml:mrow></mml:math> <inline-graphic xmlns:xlink="https://www.w3.org/1999/xlink" xlink:href="cpb_29_8_083101

Discontinuous transition between Zundel and Eigen for

H5O2+

Wang Endong¹, Zhu Beien^{1, 2}, Gao Yi^{1, 2, †}

PES calculated through varying the O₁–O₂ and O₁–H⁺ distances of the optimized H5O2+ in (a) gas-phase and (b) water. Theory level: PBE0-D3/def2-TZVP.