scholarly journals Cavity Casimir-Polder Forces and Their Effects in Ground-State Chemical Reactivity

2019 ◽  
Vol 9 (2) ◽  
Author(s):  
Javier Galego ◽  
Clàudia Climent ◽  
Francisco J. Garcia-Vidal ◽  
Johannes Feist
Keyword(s):  
Ground State ◽  
Chemical Reactivity ◽  
State Chemical

scholarly journals Ground-State Chemical Reactivity under Vibrational Coupling to the Vacuum Electromagnetic Field

2016 ◽  
Vol 55 (38) ◽  
pp. 11462-11466 ◽  
Author(s):  
Anoop Thomas ◽  
Jino George ◽  
Atef Shalabney ◽  
Marian Dryzhakov ◽  
Sreejith J. Varma ◽  
...  
Keyword(s):  
Electromagnetic Field ◽  
Ground State ◽  
Chemical Reactivity ◽  
Vibrational Coupling ◽  
State Chemical

scholarly journals Ground-State Chemical Reactivity under Vibrational Coupling to the Vacuum Electromagnetic Field

2016 ◽  
Vol 128 (38) ◽  
pp. 11634-11638 ◽  
Author(s):  
Anoop Thomas ◽  
Jino George ◽  
Atef Shalabney ◽  
Marian Dryzhakov ◽  
Sreejith J. Varma ◽  
...  
Keyword(s):  
Electromagnetic Field ◽  
Ground State ◽  
Chemical Reactivity ◽  
Vibrational Coupling ◽  
State Chemical

STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF LARGE FULLERENES

1993 ◽  
Vol 07 (26) ◽  
pp. 4305-4329 ◽  
Author(s):  
C.Z. WANG ◽  
B.L. ZHANG ◽  
K.M. HO ◽  
X.Q. WANG
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Relative Stability ◽  
Chemical Reactivity ◽  
Structure Stability ◽  
Quantum Mechanical ◽  
Efficient Scheme ◽  
Ground State Structures ◽  
Fullerene Clusters

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.

scholarly journals Can Ultrastrong Coupling Change Ground-State Chemical Reactions?

ACS Photonics ◽  
2017 ◽  
Vol 5 (1) ◽  
pp. 167-176 ◽  
Author(s):  
Luis A. Martínez-Martínez ◽  
Raphael F. Ribeiro ◽  
Jorge Campos-González-Angulo ◽  
Joel Yuen-Zhou
Keyword(s):  
Chemical Reactions ◽  
Ground State ◽  
State Chemical

scholarly journals Phenalenyl-fused porphyrins with different ground states

2015 ◽  
Vol 6 (4) ◽  
pp. 2427-2433 ◽  
Author(s):  
Wangdong Zeng ◽  
Sangsu Lee ◽  
Minjung Son ◽  
Masatoshi Ishida ◽  
Ko Furukawa ◽  
...  
Keyword(s):  
Ground State ◽  
Chemical Reactivity ◽  
Ground States ◽  
Physical Property ◽  
Porphyrin Core

Fusion of one or two phenalenyl units onto the porphyrin core led to biradicaloids with different ground state, physical property and chemical reactivity.

scholarly journals Nature of ground and electronic excited states of higher acenes

2016 ◽  
Vol 113 (35) ◽  
pp. E5098-E5107 ◽  
Author(s):  
Yang Yang ◽  
Ernest R. Davidson ◽  
Weitao Yang
Keyword(s):  
Excited States ◽  
Ground State ◽  
Chemical Reactivity ◽  
Random Phase ◽  
Singlet Ground State ◽  
Short Axis ◽  
Singlet Fission ◽  
Shell Side ◽  
Electronic Excited States ◽  
Covalent Nature

Higher acenes have drawn much attention as promising organic semiconductors with versatile electronic properties. However, the nature of their ground state and electronic excited states is still not fully clear. Their unusual chemical reactivity and instability are the main obstacles for experimental studies, and the potentially prominent diradical character, which might require a multireference description in such large systems, hinders theoretical investigations. Here, we provide a detailed answer with the particle–particle random-phase approximation calculation. The 1Ag ground states of acenes up to decacene are on the closed-shell side of the diradical continuum, whereas the ground state of undecacene and dodecacene tilts more to the open-shell side with a growing polyradical character. The ground state of all acenes has covalent nature with respect to both short and long axes. The lowest triplet state 3B2u is always above the singlet ground state even though the energy gap could be vanishingly small in the polyacene limit. The bright singlet excited state 1B2u is a zwitterionic state to the short axis. The excited 1Ag state gradually switches from a double-excitation state to another zwitterionic state to the short axis, but always keeps its covalent nature to the long axis. An energy crossing between the 1B2u and excited 1Ag states happens between hexacene and heptacene. Further energetic consideration suggests that higher acenes are likely to undergo singlet fission with a low photovoltaic efficiency; however, the efficiency might be improved if a singlet fission into multiple triplets could be achieved.

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