Projects per year
Abstract
The static and dynamic first (β‖) and second (γ‖) hyperpolarizabilities of water, methanol, and dimethyl ether have been evaluated within the response function approach using a hierarchy of coupled cluster levels of approximation and doubly augmented correlation consistent atomic basis sets. For the three compounds, the electronic β‖ and γ‖ values calculated at the CCSD and CC3 levels are in good agreement with gas phase electric field-induced second harmonic generation (EFISHG) measurements. In addition, for dimethyl ether, the frequency dispersion of both properties follows closely recent experimental values [V. W. Couling and D. P. Shelton, J. Chem. Phys. 143, 224307 (2015)] demonstrating the reliability of these methods and levels of approximation. This also suggests that the vibrational contributions to the EFISHG responses of these molecules are small.
Original language | English |
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Article number | 044311 |
Number of pages | 9 |
Journal | The Journal of chemical physics |
Volume | 145 |
Issue number | 4 |
DOIs | |
Publication status | Published - 28 Jul 2016 |
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Dive into the research topics of 'Coupled cluster evaluation of the frequency dispersion of the first and second hyperpolarizabilities of water, methanol, and dimethyl ether'. Together they form a unique fingerprint.Projects
- 4 Finished
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Dynamical nonlinear optical systems: a multiscale theoretical chemistry investigation
Beaujean, P. (PI) & CHAMPAGNE, B. (Supervisor)
1/09/15 → 1/09/21
Project: PHD
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Subvention - Professeur de recherche Francqui
Nakano, M. (Support role) & Castet, F. (Support role)
1/09/12 → 31/12/15
Project: Research
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PAI n°P7/05 - FS2: Functional Supramolecular Systems (FS2)
CHAMPAGNE, B. (CoI), De Vos, D. (PI), Van der Auweraer, M. (CoI), Jérôme, C. (CoI), Lazzaroni, R. (CoI), Marin, G. (CoI), Jonas, A. (CoI), Du Prez, F. (CoI), Vanderzande, D. (CoI), Van Tendeloo, G. (CoI), Van Speybroeck, V. (CoI), NENON, S. (Researcher) & STAELENS, N. (Researcher)
1/04/12 → 30/09/17
Project: Research
Equipment
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High Performance Computing Technology Platform
Champagne, B. (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform
Activities
- 1 Oral presentation
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Coupled Cluster evaluation of the frequency dispersion of first and second hyperpolarizabilities of water, methanol, and dimethyl ether
Beaujean, P. (Speaker)
6 Sept 2016Activity: Talk or presentation types › Oral presentation