Vibronic effect study of ¹A₂ state of H₂O and D₂O

【摘要】 The generalized oscillator strengths of the dipole-forbidden excitations of the ¹A₂ of H₂O and D₂O were calculated with the time dependent density functional theory, by taking into account the vibronic effect. It is found that the vibronic effect converts the dipole-forbidden excitation of the ¹A₂ into a dipole-allowed one, which enhances the intensities of the corresponding generalized oscillator strength in the small squared momentum transfer region. The present investigation shows that the vibronic effect of H₂O is slightly stronger than that of D₂O, which exhibits a clear isotopic effect.更多还原

【Abstract】 The generalized oscillator strengths of the dipole-forbidden excitations of the ¹A₂ of H₂O and D₂O were calculated with the time dependent density functional theory, by taking into account the vibronic effect. It is found that the vibronic effect converts the dipole-forbidden excitation of the ¹A₂ into a dipole-allowed one, which enhances the intensities of the corresponding generalized oscillator strength in the small squared momentum transfer region. The present investigation shows that the vibronic effect of H₂O is slightly stronger than that of D₂O, which exhibits a clear isotopic effect.更多还原