Relativistic symmetries in the electronic structure and properties of molecules

Abstract

Double groups and time reversals are finding increasing attention in recent years to calculate molecular electronic properties including relativistic effects. In the present review we have initially developed the concept of double groups for diatomic and polyatomic systems and demonstrated the use of double groups in diverse molecular properties. The concept of time reversal has been introduced as a symmetry property to mitigate the problem of CP (C: charge conjugation; P: parity) violation. The applications of time reversal in explaining molecular electronic properties have been collected together with a discussion on its role in double group symmetry.