On the nature of the reaction path from the 2B2 stationary point to the X̃2A1 minimum on the lowest 2A' potential energy surface of NO2

摘要: The lowest [Xtilde]2A′ potential energy surface of NO2 exhibits three stationary points: the 2A1 ground state minimum, 2Πu point at linearity and, a smaller bond angle, 2B2 point. structural nature latter has been subject controversy in literature, and thus we have employed recently published diabatic functions to study this question. Our findings indicate saddle character for point, description trough leading without barrier minimum is also given. It pointed out, however, that because vibronic coupling between [Xtilde] A states so strong, it will be virtually impossible settle issue by experimental means.