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, †}

(a) Absorption band of the proton stretch of optimized H5O2+ and the O₁–H⁺ distance at various O₁–O₂ distances. (b) A 3D plot of the process of the change of O–O distance, O₁-H⁺ distance, as well as the change of the corresponding proton stretch band. Theory level: PBE0-D3/def2-TZVP. Note: 0.96 on the denominator of the equation is the O–H⁺ length in H₃O⁺ (optimized through CCSD(T)/cc-pVTZ).