Intersystem crossings (IS) can be important for understanding transition metal catalyzed organic transformations and is often rate limiting. Therefore it is important to learn about the structure at which IS happens for mechanistic studies. We have developed an efficient method that explores the potential energy surfaces of two single reference electronic states of a chemical system and locates the minimum energy point on the intercept of the two surfaces. This presentation introduces our approach and compares its efficiency and accuracy with other widely used schemes.

Finding intersystem crossing points between two single-reference potential energy surfaces

253rd National Meeting (2017)

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