Journal of Chemical Physics, Vol.101, No.4, 2978-2985, 1994
Potential-Energy Curves of Ground and Excited-States of Tetra Halomethanes and the Negative-Ions
A large scale multireference configuration interaction study (involving up to 2.3 million configurations) of potential energy curves for ground and excited states for dissociative electron attachment are presented for CCl4/CCl4-, CBr4/CBr4-, and CI4/CI4- systems. The spin-orbit coupling in CI4/CI4- is also calculated using the relativistic configuration interaction approach. The results agree reasonably well with the available experimental data for electron affinities, giving a confidence in the overall quality of potential surfaces. The study leads to a better understanding of the reaction CX(4)+e-->[CX(4)](-)-->CX(3)+X(-), which is believed to be an important step in biological processes involving halocarbons.
Keywords:RELATIVISTIC EFFECTIVE POTENTIALS;SPIN-ORBIT OPERATORS;CONFIGURATION-INTERACTION CALCULATIONS;LOW-LYING STATES;ELECTRON-ATTACHMENT;CI CALCULATIONS;CHLOROMETHANES;EXTRAPOLATION;AFFINITIES;CLUSTERS