Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method

The maximum overlap method (MOM) provides a simple but powerful approach for performing calculations on excited states by targeting solutions with non-Aufbau occupations from reference set of molecular orbitals. In this work, the MOM is used to access H3+ and H3 in strong magnetic fields. lowest 1A1′, 1E′ 3E′ absence field are compared corresponding changes structure presence examined state geometry optimisations using MOM. significantly stabilised field, becoming ground fields preferred orientation perpendicular applied field. Its potential energy surface evolves being repulsive bound, an equilateral equilibrium geometry. contrast, 1A1′ destabilised its distorts isosceles form longest H−H bond parallel Comparisons made 4A2′ H3, which also becomes bound at high structures high-spin rationalised orbital correlation diagrams constructed constrained optimisations.