, Volume 35, Issue 4, pp 309-327

Ab initio calculation of the lowest singlet and triplet states in CH2, CHF, CF2, and CHCH3

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Abstract

The lowest singlet and triplet states of the radicals CH2, CHF, CF2, and CHCH3 have been investigated both in SCF and IEPA approximation (“independent electron pair approach” to account for electron correlation). The SCF calculations yield triplet ground states for CH2, CHF, and CHCH3, and a singlet ground state for CF2. Electron correlation stabilizes the singlet state by about 14 kcal/mole with respect to the triplet for all four radicals leading to a singlet ground state also for CHF. The final triplet-singlet energy separations are 10, 6, −11, −47 kcal/mole for CH2, CHCH3, CHF, CF2, respectively. Values for equilibrium bond angles, ionization potentials and bond energies are also given.