关键词: 尼古丁, 激发态, 外电场

Abstract:

Using density functional B3P86 and timedependent density functional theory (TDDFT) methods, the author calculated the excitation energy, wavelengths and oscillator strength of C₁₀H₁₄N₂ from ground state to tenth excited states at basis sets 6311++G(2df) level, and studied effect of external electric fields on the excited states of C₁₀H₁₄N₂. The results show that the HOMOLUMO gaps become smaller, and the excitation energies of the excited states of C₁₀H₁₄N₂ decrease sharply as the external electric field intensity become strong. So the C₁₀H₁₄N₂ molecules are easily excited and dissociated under the action of external electric field.

Key words: nicotine, excited state, external electric field