Beyond Born–Oppenheimer based diabatic surfaces of 1,3,5-C6H3F3+ to generate the photoelectron spectra using time-dependent discrete variable representation approach-Reference-Cited by-同舟云学术

Beyond Born–Oppenheimer based diabatic surfaces of 1,3,5-C6H3F3+ to generate the photoelectron spectra using time-dependent discrete variable representation approach

Published:2022 Issue:4 Volume:24 Page:2185-2202
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Mukherjee Soumya¹,Ravi Satyam¹²,Dutta Joy¹,Sardar Subhankar³,Adhikari Satrajit¹^ORCID

Affiliation:

1. School of Chemical Sciences, Indian Association for the Cultivation of Science, Jadavpur, Kolkata – 700032, India

2. School of Advance Science and Languages, VIT Bhopal University, Bhopal – 466114, India

3. Department of Chemistry, Bhatter College, Dantan, Paschim Medinipur – 721426, India

Abstract

The first-principle based BBO formalism is implemented to generate accurate diabatic PESs of 1,3,5-C6H3F3+ for “correct” assignment of PE spectra.

Funder

Council of Scientific and Industrial Research

Science and Engineering Research Board

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP04733G

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