In a generalization of the latest achievements in this field, and as a pattern of massive
applications, we present here the Jahn–Teller effect (JTE) and pseudo-JTE (PJTE) as …

A formalism for expansions of all Jahn–Teller and pseudo-Jahn–Teller Hamiltonian
operators in all axial symmetries is presented. The formalism provides Hamiltonian …

Recently, the negative ion photoelectron spectrum of CO3− was reported and the second
lowest energy band is assigned to the close-lying 3E′′ and 3E′ states that undergo Jahn …

Spin–orbit coupling and vibronic coupling are both closely related to orbital degeneracy of
electronic states. Both types of coupling play significant roles in determining properties of …

An ab initio molecular orbital study has been performed to explore the structural
rearrangement and dissociation of SiH 4+ radical cation at the X ̃ 2 T 2 ground electronic …

Heavy element compounds with high symmetries often feature both spin–orbit coupling and
vibronic coupling. This is especially true for systems with tetrahedral and octahedral …

Vibronic interactions between nuclear motion and electronic states are critical for the
accurate modeling of photochemistry. However, accurate simulations of fully quantum non …

Transition metal tetrahalides are a class of highly symmetric molecules for which very few
spectroscopic data exist. Exploratory ab initio calculations of electronic potential energy …

A formalism for expansions of all bimodal spin–orbit Jahn–Teller and pseudo-Jahn–Teller
Hamiltonian operators in trigonal and tetragonal symmetries is presented. With the …

We present a first-principles study of the static and dynamic aspects of the strong Jahn–
Teller (JT) and pseudo-JT (PJT) effects in niobium tetrafluoride, NbF 4, in the manifold of its …