Low-Lying Rydberg States of HCl

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• 作者：J. Pitarch-Ruiz ; A. S&aacute ; nchez de Mer&aacute ; s ; J. S&aacute ; nchez-Mar&iacute ; n ; A. M. Velasco ; C. Lav&iacute ; n ; I. Mart&iacute ; n
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：April 10, 2008
• 年：2008
• 卷：112
• 期：14
• 页码：3275 - 3280
• 全文大小：55K
• 年卷期：v.112,no.14(April 10, 2008)
• ISSN：1520-5215

文摘

Vertical excitation energies belonging to some different Rydberg series of hydrogen chloride have beendetermined with a coupled-cluster theoretical approach. These excitation energies have allowed us to calculateelectric dipole transition intensities in HCl and allow additional assessment of the calculation approach presentlyused to provide an adequate description of the valence and Rydberg states of HCl. The molecular quantumdefect orbital has been applied to the calculation of oscillator strengths. In particular, new insight is given onthe assignment of states as the R¹images/gifchars/Pi.gif" BORDER=0 >, the ¹images/gifchars/Delta.gif" BORDER=0 >(4dimages/gifchars/pi.gif" BORDER=0 > and 5pimages/gifchars/pi.gif" BORDER=0 >), the ¹images/gifchars/Sigma.gif" BORDER=0 >⁺(4dimages/gifchars/pi.gif" BORDER=0 >), and the ndimages/gifchars/delta.gif" BORDER=0 >(¹images/gifchars/Pi.gif" BORDER=0 >, ¹images/gifchars/Phi.gif" BORDER=0 >) and 4f states.