Structure of ionic and free-radical phosphaalkene derivatives
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The ground and excited states of the HPCH2 molecule and its ionic and free-radical derivatives have been investigated by means of an SCF quantum-chemical calculation in which electron correlation was taken into account by the CI method. The ionization potential and electron affinity of HPCH2 have been estimated. The role of these intermediates in chemical reactions have been examined critically.
KeywordsExcited State Ionization Potential Electron Affinity Electron Correlation
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