caa a22 4500 605487901 CHVBK 20210128100453.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00214-015-1632-8 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1632-8 Ultrafast dynamics of electronically excited diborane radical cation [Elektronische Daten] [V. Reddy, Samala Reddy, S. Mahapatra] Full-dimensional quantum mechanical study is carried out to investigate the vibronic structure and internal conversion dynamics of the energetically low-lying electronic excited states of $$ {\text{B}}_{{\text{2}}} {\text{H}}_{6}^{{ \cdot + }} $$ B 2 H 6 · + . A model diabatic electronic Hamiltonian, within the quadratic vibronic coupling approach comprising of five energetically low-lying electronic states, is developed, and the parameters of the Hamiltonian are estimated by performing extensive ab initioelectronic structure calculations using the equation-of-motion coupled-cluster singles and doubles method. The nuclear dynamics on the constructed diabatic electronic states is studied by employing both time-independent and time-dependent quantum mechanical methods. Theoretically calculated vibronic structure of the electronic states is found to be in excellent accord with the available experimental results. Extremely strong vibronic interactions among the electronic states result highly overlapping and diffuse vibronic bands and complicate the assignment of vibronic progression. Examination of non-radiative internal conversion dynamics revealed very short lifetime ( $$<$$ < 60fs) of the excited electronic states of $$ {\text{B}}_{{\text{2}}} {\text{H}}_{6}^{{ \cdot + }} $$ B 2 H 6 · + . Springer-Verlag Berlin Heidelberg, 2015 Vibronic coupling nationallicence Ultrafast dynamics nationallicence Spectroscopy nationallicence Reddy V. School of Chemistry, University of Hyderabad, 500 046, Hyderabad, India aut Reddy Samala School of Chemistry, University of Hyderabad, 500 046, Hyderabad, India aut Mahapatra S. School of Chemistry, University of Hyderabad, 500 046, Hyderabad, India aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-12 1432-881X 134:4<1 2015 134 214 https://doi.org/10.1007/s00214-015-1632-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1632-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Reddy V. School of Chemistry, University of Hyderabad, 500 046, Hyderabad, India aut NATIONALLICENCE 700 1- Reddy Samala School of Chemistry, University of Hyderabad, 500 046, Hyderabad, India aut NATIONALLICENCE 700 1- Mahapatra S. School of Chemistry, University of Hyderabad, 500 046, Hyderabad, India aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-12 1432-881X 134:4<1 2015 134 214