Quantemol-N


Q&A_QEC: electronic states representation

Q:  Why electronic excited states for diatomic molecules in #quantemolEC are represented differently than conventionally expected? For example, N2 molecule’s second and third excited states are represented by B1U, B3G instead of A 3∑u+, B 3∏g.    A: This is related to Group Theory. The quantum chemical packages employed in QEC […]