Investigating the first hyperpolarizability of liquid carbon tetrachloride

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

Sequential QMMM calculations have been carried out to investigate the first hyperpolarizability (β HRS,Liq) of liquid CCl4. First, Monte Carlo simulations are performed to generate statistically uncorrelated snapshots representing the liquid structure. Then, the first hyperpolarizability of selected snapshots are evaluated using ab initio calculations. In these calculations the solvent effects are described either exclusively by point charges or a few neighboring CCl4 molecules are also explicitly considered. In particular, it has been observed that considering small numbers of CCl4 molecules, embedded in point charges, enables monitoring the emergence of the dipolar contribution to βHRS,Liq and the increase of the depolarization ratio, confirming experimental results and substantiating that the dipolar contributions originate from intermolecular interactions between the CCl4 molecules. Additional calculations using semi-empirical Hamiltonians for the QM part were performed on systems containing explicitly one or two solvation shells, and further confirmed the emergence of the dipolar contribution in liquid CCl4.

langue originaleAnglais
Pages (de - à)99558-99563
Nombre de pages6
journalRSC Advances
Volume6
Numéro de publication101
Les DOIs
étatPublié - 2016

Empreinte digitale

Carbon tetrachloride
Carbon Tetrachloride
Liquids
Molecules
Hamiltonians
Solvation
Depolarization
Monitoring

Citer ceci

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title = "Investigating the first hyperpolarizability of liquid carbon tetrachloride",
abstract = "Sequential QMMM calculations have been carried out to investigate the first hyperpolarizability (β HRS,Liq) of liquid CCl4. First, Monte Carlo simulations are performed to generate statistically uncorrelated snapshots representing the liquid structure. Then, the first hyperpolarizability of selected snapshots are evaluated using ab initio calculations. In these calculations the solvent effects are described either exclusively by point charges or a few neighboring CCl4 molecules are also explicitly considered. In particular, it has been observed that considering small numbers of CCl4 molecules, embedded in point charges, enables monitoring the emergence of the dipolar contribution to βHRS,Liq and the increase of the depolarization ratio, confirming experimental results and substantiating that the dipolar contributions originate from intermolecular interactions between the CCl4 molecules. Additional calculations using semi-empirical Hamiltonians for the QM part were performed on systems containing explicitly one or two solvation shells, and further confirmed the emergence of the dipolar contribution in liquid CCl4.",
keywords = "Quantum chemistry, fort hyperpolarizability",
author = "Cardenuto, {Marcelo Hidalgo} and Fr{\'e}d{\'e}ric Castet and Beno{\^i}t Champagne",
year = "2016",
doi = "10.1039/c6ra23187j",
language = "English",
volume = "6",
pages = "99558--99563",
journal = "RSC Advances",
issn = "2046-2069",
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Investigating the first hyperpolarizability of liquid carbon tetrachloride. / Cardenuto, Marcelo Hidalgo; Castet, Frédéric; Champagne, Benoît.

Dans: RSC Advances, Vol 6, Numéro 101, 2016, p. 99558-99563.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - Investigating the first hyperpolarizability of liquid carbon tetrachloride

AU - Cardenuto, Marcelo Hidalgo

AU - Castet, Frédéric

AU - Champagne, Benoît

PY - 2016

Y1 - 2016

N2 - Sequential QMMM calculations have been carried out to investigate the first hyperpolarizability (β HRS,Liq) of liquid CCl4. First, Monte Carlo simulations are performed to generate statistically uncorrelated snapshots representing the liquid structure. Then, the first hyperpolarizability of selected snapshots are evaluated using ab initio calculations. In these calculations the solvent effects are described either exclusively by point charges or a few neighboring CCl4 molecules are also explicitly considered. In particular, it has been observed that considering small numbers of CCl4 molecules, embedded in point charges, enables monitoring the emergence of the dipolar contribution to βHRS,Liq and the increase of the depolarization ratio, confirming experimental results and substantiating that the dipolar contributions originate from intermolecular interactions between the CCl4 molecules. Additional calculations using semi-empirical Hamiltonians for the QM part were performed on systems containing explicitly one or two solvation shells, and further confirmed the emergence of the dipolar contribution in liquid CCl4.

AB - Sequential QMMM calculations have been carried out to investigate the first hyperpolarizability (β HRS,Liq) of liquid CCl4. First, Monte Carlo simulations are performed to generate statistically uncorrelated snapshots representing the liquid structure. Then, the first hyperpolarizability of selected snapshots are evaluated using ab initio calculations. In these calculations the solvent effects are described either exclusively by point charges or a few neighboring CCl4 molecules are also explicitly considered. In particular, it has been observed that considering small numbers of CCl4 molecules, embedded in point charges, enables monitoring the emergence of the dipolar contribution to βHRS,Liq and the increase of the depolarization ratio, confirming experimental results and substantiating that the dipolar contributions originate from intermolecular interactions between the CCl4 molecules. Additional calculations using semi-empirical Hamiltonians for the QM part were performed on systems containing explicitly one or two solvation shells, and further confirmed the emergence of the dipolar contribution in liquid CCl4.

KW - Quantum chemistry

KW - fort hyperpolarizability

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DO - 10.1039/c6ra23187j

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SP - 99558

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JO - RSC Advances

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