Renner-Teller Effect in C2H2+(X2u) Studied by Rotationally Resolved Zero Kinetic

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• 作者：Jie Yang ; Yuxiang Mo
• 刊名：Journal of Physical Chemistry A
• 出版年：2006
• 出版时间：September 28, 2006
• 年：2006
• 卷：110
• 期：38
• 页码：11001 - 11009
• 全文大小：334K
• 年卷期：v.110,no.38(September 28, 2006)
• ISSN：1520-5215

文摘

The Renner-Teller effect in C₂H₂⁺(X²mages/gifchars/Pi.gif" BORDER=0 >_u) has been studied by using zero kinetic energy (ZEKE) photoelectronspectroscopy and coherent extreme ultraviolet (XUV) radiation. The rotationally resolved vibronic spectrahave been recorded for energies up to 2000 cm^-1 above the ground vibrational state. The Cmages/entities/tbd1.gif">C symmetricstretching (mages/gifchars/upsilon.gif" BORDER=0 >₂), the CCH trans bending (mages/gifchars/upsilon.gif" BORDER=0 >₄), and the CCH cis bending (mages/gifchars/upsilon.gif" BORDER=0 >₅) vibrational excitations have beenobserved. The assigned vibronic bands are (mages/gifchars/kappa.gif" BORDER=0 >²mages/gifchars/Sigma.gif" BORDER=0 >_u⁺)(hot band), (mages/entities/mgr.gif">/mages/gifchars/kappa.gif" BORDER=0 >²mages/gifchars/Sigma.gif" BORDER=0 > _u^-/+), (mages/entities/mgr.gif">/mages/gifchars/kappa.gif" BORDER=0 >²mages/gifchars/Sigma.gif" BORDER=0 > _g^+/-), and (mages/entities/mgr.gif">²mages/gifchars/Pi.gif" BORDER=0 >_u),(mages/gifchars/kappa.gif" BORDER=0 >²mages/gifchars/Pi.gif" BORDER=0 >_u), (mages/entities/mgr.gif">²mages/gifchars/Pi.gif" BORDER=0 >_g), (X²mages/gifchars/Pi.gif" BORDER=0 >_u), and (X²mages/gifchars/Pi.gif" BORDER=0 >_u). The Renner-Teller parameters, the harmonic frequencies, thespin-orbit coupling constants, and the rotational constants for the corresponding vibronic bands have beendetermined by fitting the spectra with energy eigenvalues from the Hamiltonian that considers simultaneouslyRenner-Teller coupling, vibrational energies, rotational energies, and spin-orbit coupling interaction.