Jahn–Teller Effect in Orthorhombic Manganites: Ab Initio Hamiltonian and Roto-vibrational Spectrum

For the first time, using three different electronic structure methodologies, namely, CASSCF, RS2c, and MRCI­(SD), we construct ab initio adiabatic potential energy surfaces (APESs) and nonadiabatic coupling term (NACT) of two electronic states (5 E g) of MnO6 9– unit, where eight such units share o...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2022-02, Vol.126 (5), p.691-709
Hauptverfasser:	Dutta, Joy, Ravi, Satyam, Mukherjee, Soumya, Ojha, Avik Kumar, Adhikari, Satrajit
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
Online-Zugang:	Volltext
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