فهرست نشریات علمی دسترسی آزاد ایران

The lowest four adiabatic potential energy surfaces corresponding to the singlet excited states (¹A₁, ¹A₂, ¹B₁, and ¹B₂) of the triatomic chlorine dioxide cation (ClO₂⁺) were computed using MRCI/aug-cc-pVQZ theory level. In order to explore nonadiabatic effects, an investigation was conducted on the conical intersection between the electronic states of the ClO₂⁺ cation by calculating nonadiabatic coupling terms (NACTs), the adiabatic-to-diabatic transformation (ADT) angle, and the elements of diabatic potential energy matrix (DPEM) along closed contours. Our study revealed the presence of a conical intersection between the lowest two singlet excited electronic states (¹A₂ and ¹B₁) at the C₂ᵥ structure of the ClO₂⁺ cation.