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

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2005

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Ohio State University

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We present \textit{ab initio} multi-reference configuration interaction (MRCI) calculations of potential energy surfaces of HCCl in its three low-lying electronic states (X~1A, a~3A and A~1A) and for the spin-orbit coupling between the X~ and a~ states. The two singlet states become a degenerate 1Δ 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 Te values of the a~3A and A~1A 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.

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{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

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