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

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/30293

Show full item record

Files Size Format View
abstract.gif 17.48Kb GIF image Thumbnail of POTENTIAL ENERGY SURFACES AND VIBRATIONAL ENERGY LEVELS OF DCCl AND HCCl IN THEIR THREE LOW-LYING STATES

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
Bookmark and Share