A New Variational Method for Renner-Teller Effect in Tetra-atomic molecules

来源 :2012年理论与高性能计算化学国际会议(ICT-HPCC12) | 被引量 : 0次 | 上传用户:milai8
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In linear molecules with degenerate electronic state the bending vibrational motion will result in energy splitting of the degenerate electronic state.This vibronic coupling or Renner-Teller effect provides a clear example about the breakdown of Born-Oppenheimer approximation.Ab initio calculation of the spin-vibronic energy levels can be done using molecule-fixed non-orthogonal coordinates.However,this requires complicated forms of nuclear kinetic energy expressions,which are difficult to apply to molecules with more than four atoms.In the treatment of vibronic coupling in polyatomic molecules,K?ppel,Domcke and Cederbaum have employed the normal vibrational coordinates,which have simple forms of kinetic energy expressions.However,for strong anharmonic vibrational coupling the potential energy curves expressed by Taylor expansion in normal coordinates are difficult to converge.
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