Issue 47, 2020

The role of electron–nuclear coupling on multi-state photoelectron spectra, scattering processes and phase transitions

Abstract

We present first principle based beyond Born–Oppenheimer (BBO) theory and its applications on various models as well as realistic spectroscopic and scattering processes, where the Jahn–Teller (JT) theory is brought in conjunction with the BBO approach on the phase transition of lanthanide complexes. Over one and half decades, our development of BBO theory is demonstrated with ab initio calculations on representative molecules of spectroscopic interest (NO2 radical, Na3 and K3 clusters, NO3 radical, C6H6+ and 1,3,5-C6H3F3+ radical cations) as well as triatomic reactive scattering processes (H+ + H2 and F + H2). Such an approach exhibits the effect of JT, Renner–Teller (RT) and pseudo Jahn–Teller (PJT) type of interactions. While implementing the BBO theory, we generate highly accurate diabatic potential energy surfaces (PESs) to carry out quantum dynamics calculation and find excellent agreement with experimental photoelectron spectra of spectroscopic systems and cross-sections/rate constants of scattering processes. On the other hand, such electron–nuclear couplings incorporated through JT theory play a crucial role in dictating higher energy satellite transitions in the dielectric function spectra of the LaMnO3 complex. Overall, this article thoroughly sketches the current perspective of the BBO approach and its connection with JT theory with various applications on physical and chemical processes.

Graphical abstract: The role of electron–nuclear coupling on multi-state photoelectron spectra, scattering processes and phase transitions

Supplementary files

Article information

Article type
Perspective
Submitted
30 Jul 2020
Accepted
20 Okt 2020
First published
20 Okt 2020

Phys. Chem. Chem. Phys., 2020,22, 27496-27524

The role of electron–nuclear coupling on multi-state photoelectron spectra, scattering processes and phase transitions

J. Dutta, S. Mukherjee, K. Naskar, S. Ghosh, B. Mukherjee, S. Ravi and S. Adhikari, Phys. Chem. Chem. Phys., 2020, 22, 27496 DOI: 10.1039/D0CP04052E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements