Bond stretch isomerism in Be32− driven by the Renner–Teller effect

2019 ◽  
Vol 21 (15) ◽  
pp. 7996-8003 ◽  
Author(s):  
Manoswita Homray ◽  
Sukanta Mondal ◽  
Anirban Misra ◽  
P. K. Chattaraj
Keyword(s):  
Excited State ◽  
Transition States ◽  
Teller Effect ◽  
Bond Stretch

Illustration of bond stretch isomerization of triangular D3h Be32− moieties via the linear D∞h intermediate through the Renner–Teller effect. The reactant, intermediate and products are connected schematically by the C2v transition states; moreover, a connection between the transition states and excited state linear intermediate is depicted.

Understanding difficulties of irregular number-membered ring transition states for intramolecular proton transfer in excited state

Tetrahedron ◽  
2017 ◽  
Vol 73 (4) ◽  
pp. 403-410 ◽  
Author(s):  
Xiaozhuan Qin ◽  
Ge Ding ◽  
Zhenqiang Wang ◽  
Yulong Gong ◽  
Fang Gao ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Transition States ◽  
Intramolecular Proton Transfer ◽  
Membered Ring

Density-functional investigation of the excited state properties and the Jahn—Teller effect in [CrX6]

1995 ◽  
Vol 91 (3) ◽  
pp. 215
Author(s):  
Khalid Bellafrouh ◽  
Claude Daul ◽  
Hans U. Güdel ◽  
François Gilardoni ◽  
Jacques Weber
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Functional Investigation

scholarly journals Strong spin–orbit quenching via the product Jahn–Teller effect in neutral group IV qubits in diamond

2020 ◽  
Vol 5 (1) ◽  
Author(s):  
Christopher J. Ciccarino ◽  
Johannes Flick ◽  
Isaac B. Harris ◽  
Matthew E. Trusheim ◽  
Dirk R. Englund ◽  
...  
Keyword(s):  
Excited State ◽  
Ground State ◽  
Group Iv ◽  
Teller Effect ◽  
Color Centers ◽  
Spin Orbit ◽  
Neutral Group ◽  
Theoretical Understanding ◽  
Jahn Teller ◽  
Jahn Teller Effect

Abstract Artificial atom qubits in diamond have emerged as leading candidates for a range of solid-state quantum systems, from quantum sensors to repeater nodes in memory-enhanced quantum communication. Inversion-symmetric group IV vacancy centers, comprised of Si, Ge, Sn, and Pb dopants, hold particular promise as their neutrally charged electronic configuration results in a ground-state spin triplet, enabling long spin coherence above cryogenic temperatures. However, despite the tremendous interest in these defects, a theoretical understanding of the electronic and spin structure of these centers remains elusive. In this context, we predict the ground-state and excited-state properties of the neutral group IV color centers from first principles. We capture the product Jahn–Teller effect found in the excited state manifold to second order in electron–phonon coupling, and present a nonperturbative treatment of the effect of spin–orbit coupling. Importantly, we find that spin–orbit splitting is strongly quenched due to the dominant Jahn–Teller effect, with the lowest optically-active 3Eu state weakly split into ms-resolved states. The predicted complex vibronic spectra of the neutral group IV color centers are essential for their experimental identification and have key implications for use of these systems in quantum information science.

Jahn–Teller effect in the 4T2g excited state of Cr3+ ion in Cs2NaYF6 crystal

2008 ◽  
Vol 128 (5-6) ◽  
pp. 982-984 ◽  
Author(s):  
C.N. Avram ◽  
M.G. Brik ◽  
N.M. Avram
Keyword(s):  
Excited State ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect
Sign in / Sign up

Export Citation Format

Share Document