# POTENTIAL ENERGY SURFACES AND VIBRATIONAL ENERGY LEVELS OF DCCl AND HCCl IN THEIR THREE LOW-LYING STATES

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 Title: POTENTIAL ENERGY SURFACES AND VIBRATIONAL ENERGY LEVELS OF DCCl AND HCCl IN THEIR THREE LOW-LYING STATES Creators: Yu, Hua-Gen; Sears, Trevor J.; Muckerman, James T. Issue Date: 2005 Publisher: Ohio State University Abstract: We present \textit{ab initio} multi-reference configuration interaction (MRCI) calculations of potential energy surfaces of HCCl in its three low-lying electronic states ($\tilde X ^1A^{\prime}$, $\tilde a ^3A^{\prime\prime}$ and $\tilde A ^1A^{\prime\prime}$) and for the spin-orbit coupling between the $\tilde X$ and $\tilde a$ states. The two singlet states become a degenerate $^1\Delta$ state in collinear geometries. The potential energy surfaces are interpolated from 6075 MRCI energy points. The final surfaces are slightly adjusted using a coordinate and energy scaling approach. The $T_e$ values of the $\tilde a ^3A^{\prime\prime}$ and $\tilde A ^1A^{\prime\prime}$ states are computed to be 2122.0 and 12209.8 cm$^{-1}$, respectively. Vibrational energy levels of the three states of DCCl and HCCl taking into account the Renner-Teller effect and spin-orbit coupling are computed. The calculated vibronic energy levels are in good agreement with the available experimental values. Description: {Work at Brookhaven National Laboratory was carried out under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy and supported by its Division of Chemical Sciences, Office of Basic Energy Sciences. Author Institution: Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973-5000 USA URI: http://hdl.handle.net/1811/30293 Other Identifiers: 2005-FD-13