Projects per year
Abstract
The second hyperpolarizability (γ) of the one-dimensional H4 model compoundhas been calculated at the full configuration interaction level to describe its relationships with the diradical characters yi [the occupation numbers of the lowest unoccupied natural orbital (LUNO) + i] and the geometry. It is found that the system with intermediate y0 ( = 0.527) and small y1 ( = 0.178) exhibits the largest γ value [enhanced by a factor of 9 compared to that of a nearly closed-shell H4 analog (y0 = 0.099, y1 = 0.029)], where both the outer H–H distances are slightly larger than the inner one. These results provide a molecular design guideline for enhancing and controlling the third-order nonlinear optical properties of singlet multiradical linear molecular systems such as multiradical organic aggregates, supermolecular systems, and extended metal atom chains.
Original language | English |
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Journal | The Journal of chemical physics |
Volume | 136 |
Issue number | 2 |
DOIs | |
Publication status | Published - 14 Jan 2012 |
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Dive into the research topics of 'Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: Summation-over-states analysis and interplay with diradical characters'. Together they form a unique fingerprint.Projects
- 2 Finished
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TINTIN - ARC 09/14-23: Molecular TINkertoys for OpToelectronics and SpINtronics - TINTIN
BONIFAZI, D. (PI), CHAMPAGNE, B. (CoI), FORENSI, S. (Researcher), SEGERIE, A. (Researcher) & Melinte, S. (CoI)
1/09/09 → 31/08/14
Project: Research
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Functional Supramolecular Systems (PAI P6/27)
Champagne, B. (PI), Wouters, J. (PI), BOTEK, E. (Researcher), DE WERGIFOSSE, M. (Researcher), GUTHMULLER, J. (Researcher), Liegeois, V. (Researcher), NORBERG, B. (Technician), Plaquet, A. (Researcher), STAELENS, N. (Researcher) & Vercauteren, D. (CoI)
1/01/07 → 31/12/11
Project: Research
Equipment
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High Performance Computing Technology Platform
Champagne, B. (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform