A combined quantum mechanics and molecular dynamics study of small Jahn-Teller distorted hydrocarbons: Another difficult test for density-functional theory

• Temperature, vibrational, and matrix effects on the geometry and hyperfine coupling constants of the methane and ethane radical cations are investigated with a combined quantum mechanics and molecular dynamics technique. Density-functional theory (the B3L

Nyckelord

ELECTRON-SPIN-RESONANCE; GAUSSIAN-BASIS SETS; RADICAL CATIONS; ORBITAL METHODS; GROUND-STATE; ORGANIC-MOLECULES; WAVE-FUNCTIONS; NEON MATRICES; FORCE-FIELDS; ETHANE

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