Exploring response of Li2 molecule to external electric field: A DFT and SAC-CI study

Chanana, Garima; Batra, Kriti; Prasad, Vinod

doi:10.1016/j.comptc.2019.112620

Cited by 7 publications

(3 citation statements)

References 66 publications

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“…However, for higher magnitudes of electric field, LUMO is relatively more susceptible to variation in energy levels than HOMO. A similar behavior is observed for the Lithium dimer, i.e., LUMO is also more sensitive to the variation in electron density than HOMO [57]. The plot of band gap energy (E g = E LUMO -E HOMO ) versus the external electric field is depicted in Figure 3b.…”

Section: The Effect Of External Electric Field On the Electronic Characteristics Of Gold Dimersupporting

confidence: 67%

Electric Field Effects on Neutral Gold Clusters Au<sub>2-10</sub>: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities

Sani¹

2021

SJC

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Herein we report the density functional theory (DFT) calculations of nonlinear optical (NLO) properties of neutral gold clusters Au n (n=2-10) applying long-range corrected LC-M06L functional and Los-Alamos National Laboratory double-ζ polarized basis set. The effects of the incident frequency on the first and second-order hyperpolarizability together with the influence of the external electric field on the frontier orbitals of neutral gold clusters are investigated. It is found that the application of external electric field can increase or decrease the gap energy of neutral gold clusters depending on the direction and magnitude of the applied field. More importantly, by correctly controlling the direction and magnitude of the external electric field, reactive gold clusters having low gap energies can be achieved. Furthermore, the external electric field has more important effect on the virtual orbitals of gold hexamer and decreases the energy of these orbitals along the directions parallel to the molecular plane, resulting in low-energy excitations. The low-energy excitations are expected to play important role in the high second-order hyperpolarizability and better response to the applied field. The third-order nonlinear (NLO) properties of gold hexamer are also strongly affected by the frequency of the incident light and thus can be tuned using the incident frequency for applications. The present work may propose new strategies for enhancing the nonlinear optical response of neutral gold clusters.

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Section: The Effect Of External Electric Field On the Electronic Characteristics Of Gold Dimersupporting

confidence: 67%

Electric Field Effects on Neutral Gold Clusters Au<sub>2-10</sub>: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities

Sani¹

2021

SJC

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“…In this work the chosen method is the DFT (Chanana et al, 2019) because it is the best in the electronic description of the molecule and associated properties, as well as it is widespread for the analysis of molecules for the purpose to obtain information on their structures and chemical environments. Calculations were made with TmoleX and COSMOtherm programs (Klamt and Eckert, 2004).…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

The Development of New Molecules Having Antiemetic Activity Using Molecular Modeling

Kanouni¹,

Benguerba²

2019

Current Research in Bioinformatics

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The solubility of a drug in water or in the blood represents the most desired parameter in medicine. Our aim is to obtain molecules with properties more effective than those of metoclopramide. In this work, two molecules with high solubility are constructed. Metoclopramide (a benzamide derivative) is a dopamine receptor antagonist used as an antiemetic drug. Its solubility in water is 200 mg/L at 25°C. In this work, we will develop two other molecules that have the same therapeutic activity of metoclopramide with a higher solubility in water, therefore in the blood, without affecting the other properties. The two molecules developed by molecular modeling with a chemical modification of the OH group of metoclopramide have a high solubility: approximately 3 times and 8 times that of metoclopramide. For the other physicochemical properties, there is a great similarity between the molecules. Thus, the two proposed molecules will have antiemetic activity, the second molecule will be more favorable because of its higher solubility and the number of HBA and HBD.

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“…Chanana and Batra used symmetry adapted cluster configuration interaction theory and 6-311++G molecule in the presence of electric field using density functional theory [15]. Jasik and Sienkiewicz used the atomic effective core potential (ECP) with the self consistent field configuration interaction (SCF CI) method to calculate the S + X g 1 state [18].…”

Section: Introductionmentioning

confidence: 99%

Ab initio calculation of the ground and first excited states of the lithium dimer

Qi¹,

Bai²,

Guo³

et al. 2021

Commun. Theor. Phys.

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Based on a high level ab initio calculation which is carried out with the multireference configuration interaction method under the aug-cc-pVXZ (AVXZ) basis sets, X = T, Q, 5, the accurate potential energy curves (PECs) of the ground state X Σ g + 1 and the first excited state A Σ u + 1 of Li2 are constructed. By fitting the ab initio potential energy points with the Murrell–Sorbie potential function, the analytic potential energy functions (APEFs) are obtained. The molecular bond length at the equilibrium (R e ), the potential well depth (D e ), and the spectroscopic constants (B e , ω e , α e , and ω e χ e ) for the X Σ g + 1 state and the A Σ u + 1 state are deduced from the APEFs. The vibrational energy levels of the two electronic states are obtained by solving the time-independent Schrödinger equation with the Fourier grid Hamiltonian method. All the spectroscopic constants and the vibrational levels agree well with the experimental results. The Franck–Condon factors (FCFs) corresponding to the transitions from the vibrational level (v′ = 0) of the ground state to the vibrational levels (v″ = 0–74) of the first excited state have been calculated. The FCF for the vibronic transition of A Σ u + 1 (v″ = 0) ← X Σ g + 1 (v′ = 0) is the strongest. These PECs and corresponding spectroscopic constants provide reliable theoretical references to both the spectroscopic and the molecular dynamic studies of the Li2 dimer.

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Exploring response of Li2 molecule to external electric field: A DFT and SAC-CI study

Cited by 7 publications

References 66 publications

Electric Field Effects on Neutral Gold Clusters Au<sub>2-10</sub>: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities

Electric Field Effects on Neutral Gold Clusters Au<sub>2-10</sub>: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities

The Development of New Molecules Having Antiemetic Activity Using Molecular Modeling

Ab initio calculation of the ground and first excited states of the lithium dimer

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Exploring response of Li2 molecule to external electric field: A DFT and SAC-CI study

Cited by 7 publications

References 66 publications

Electric Field Effects on Neutral Gold Clusters Au&lt;sub&gt;2-10&lt;/sub&gt;: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities

Electric Field Effects on Neutral Gold Clusters Au&lt;sub&gt;2-10&lt;/sub&gt;: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities

The Development of New Molecules Having Antiemetic Activity Using Molecular Modeling

Ab initio calculation of the ground and first excited states of the lithium dimer

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Product

Resources

About

Electric Field Effects on Neutral Gold Clusters Au<sub>2-10</sub>: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities

Electric Field Effects on Neutral Gold Clusters Au<sub>2-10</sub>: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities