Affiliation:
1. School of Chemistry, University of Hyderabad, Hyderabad 500 046, India
Abstract
The Jahn–Teller (JT) and pseudo-Jahn–Teller (PJT) effects in the X̃2E, Ã2E and B̃2A1 electronic states of the propyne radical cation are investigated with the aid of ab initio quantum chemistry calculations and first principles quantum dynamics simulations.
Funder
Council of Scientific and Industrial Research, India
Department of Science and Technology, Ministry of Science and Technology, India
University Grants Commission
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy