Journal of Chemical Physics, Vol.102, No.13, 5260-5270, 1995
Mode-Selective Photoisomerization in 5-Hydroxytropolone .2. Theory
Keywords:MOLECULAR-ORBITAL METHODS;JET-COOLED TROPOLONE;BASIS-SETS;ELECTRON CORRELATION;TUNNELING DYNAMICS;1ST-ROW ELEMENTS;X-STATE;MALONALDEHYDE;PROTON;SPECTRUM