Fig. 4.
Molecular orbitals of the favored PC3H model in the BS13 state: (A) SOMO α and (B) LUMO β; both belong to their respective minority spin orbital set (32). Atoms are represented according to standard color codes.
Molecular orbitals of the favored PC3H model in the BS13 state: (A) SOMO α and (B) LUMO β; both belong to their respective minority spin orbital set (32). Atoms are represented according to standard color codes.