Optimum atomic orbitals for molecular calculations A review

Burden, Frank R.; Wilson, Robert M.

doi:10.1080/00018737200101388

Cited by 44 publications

(6 citation statements)

References 308 publications

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“…The results of QM calculation depend both on the used method and for each method on the used basis set, i.e., the set of functions that are used to describe the electronic wave function. − The most commonly used basis sets are (i) plane waves (PW) that are primarily used within the solid-state community or (ii) atomic orbitals (AO) that are mainly used by the quantum chemistry community . Several types of AO are typically used: Gaussian-type orbitals (GTO), Slater-type orbitals (STO), or numerical-type orbitals (NTO).…”

Section: In Silico Methods For Cnd Studiesmentioning

confidence: 99%

“…202−204 The most commonly used basis sets are (i) plane waves (PW) that are primarily used within the solid-state community 205 or (ii) atomic orbitals (AO) that are mainly used by the quantum chemistry community. 206 Several types of AO are typically used: Gaussian-type orbitals (GTO), 207 Slater-type orbitals (STO), 208 or numerical-type orbitals (NTO). Within these three, Gaussian-type orbitals are by far the most popular ones, since they allow the most efficient implementations of density functional theory and Hartree− Fock calculations.…”

Section: Quantum Mechanical Methodsmentioning

confidence: 99%

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Carbon Nanodots from an In Silico Perspective

et al. 2022

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Carbon nanodots (CNDs) are the latest and most shining rising stars among photoluminescent (PL) nanomaterials. These carbon-based surface-passivated nanostructures compete with other related PL materials, including traditional semiconductor quantum dots and organic dyes, with a long list of benefits and emerging applications. Advantages of CNDs include tunable inherent optical properties and high photostability, rich possibilities for surface functionalization and doping, dispersibility, low toxicity, and viable synthesis (top-down and bottom-up) from organic materials. CNDs can be applied to biomedicine including imaging and sensing, drug-delivery, photodynamic therapy, photocatalysis but also to energy harvesting in solar cells and as LEDs. More applications are reported continuously, making this already a research field of its own. Understanding of the properties of CNDs requires one to go to the levels of electrons, atoms, molecules, and nanostructures at different scales using modern molecular modeling and to correlate it tightly with experiments. This review highlights different in silico techniques and studies, from quantum chemistry to the mesoscale, with particular reference to carbon nanodots, carbonaceous nanoparticles whose structural and photophysical properties are not fully elucidated. The role of experimental investigation is also presented. Hereby, we hope to encourage the reader to investigate CNDs and to apply virtual chemistry to obtain further insights needed to customize these amazing systems for novel prospective applications.

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Section: In Silico Methods For Cnd Studiesmentioning

confidence: 99%

Section: Quantum Mechanical Methodsmentioning

confidence: 99%

Carbon Nanodots from an In Silico Perspective

et al. 2022

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“…Such calculations are useful and sometimes essential for studying and identifying overlapping bands and complicated level sequences, perturbations, etc. For references see Burden and Wilson (1972) and Murrell et al (1984).…”

Section: Internuclear Potential Function and Vibrational Motionmentioning

confidence: 99%

“…Systematic reviews of basis sets, including sets for relativistic electronic structure calculations, are given by Wilson (1987Wilson ( , 1997b. In variational methods, molecular orbital functions are formed as linear combinations of atomic orbitals 28 (LCAO) usually centered on corresponding nuclear positions (Burden and Wilson 1972;Eschrig 1989). Commonly-used choices include (1) Slater-type orbitals (STO) of the form Ar n 1 e r , where n is the principal quantum number and D .Z O s/=n is related to the screening parameter [ 2 is the negative of the binding energy; see, e.g., Eq.…”

Section: Ab Initio Calculation Of Wave Functions and Potential Surfacesmentioning

confidence: 99%

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Huebner

Barfield

2014

Astrophysics and Space Science Library

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“…Over the past several decades, Linear Combination of Atomic Orbitals or popularly known as molecular orbital theory has been at the helm of myriad of theoretical formulations, spanning from the formations of band structures to the allocations of energy eigenstates in numerous atomic, and molecular as well as quantum systems [1,2]. The molecular orbital theory formalism is an essential tool in analysing optically interacting systems, particularly in the field of plasmonics, that deals with the collective oscillation of electrons and the associated electric fields at a metal-dielectric interface.…”

Section: Introductionmentioning

confidence: 99%

Accessing dual toroidal modes in terahertz plasmonic metasurfaces through polarization-sensitive resonance hybridization

et al. 2023

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Plasmonic metasurfaces have been quite a fascinating framework to invoke transformation of incident electromagnetic waves in recent times. Oftentimes, the building block of these metasurfaces (unit cells) consists of two or more meta-resonators. As a consequence, near-field coupling amongst these constituents may occur depending upon the spatial and spectral separation of the individual elements (meta-resonators). In such coupled structures resonance mode-hybridization can help in explaining the formation and energy re-distribution among the resonance modes. However, the coupling of these plasmonic modes is extremely sensitive to incident probe beam polarization and offers ample scope to harness newer physics. A qualitative understanding of the same can be attained through mode-hybridization phenomena. In this context, here, we have proposed a multi-element metastructure unit cell consisting of split ring and dipole resonators aiming to explore the intricate effects of the polarization dependency of these hybridized modes. Therefore, multi-resonator systems with varied inter-resonator spacings (sp= 3.0, 5.0 and 7.0 μm) are fabricated and characterized in the terahertz domain, showing a decrement in the frequency detuning (δ) by 30% (approx.) for a particular polarization orientation of THz probe beam. However, no such detuning is observed for the other polarization. Further, as an outcome of the strong near-field coupling, the emergence of dual toroidal modes is observed. Excitation of toroidal modes demands thoughtful mode engineering to amplify the response of these otherwise feeble modes. Such modes are capable of strongly confining electromagnetic fields due to higher Quality (Q-) factor. Our experimental studies have shown significant signature of the presence of these modes in the Terahertz (THz) domain, backed up with rigorous numerical investigations along with multipole analysis. The calculated multipole decomposition demonstrates stronger scattering amplitude enhancements (~ 7 times) at both the toroidal modes compared to off-resonant values. Such dual toroidal resonances are capable of superior field confinements as compared to single toroidal mode, and therefore, can potentially serve as an ideal testbed in developing next-generation multi-mode bio-sensors as well as realization of high Q-factor lasing cavities, electromagnetically induced transparency (EIT), non-radiating anapole modes, novel ultrafast switching, and several other applications.

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Optimum atomic orbitals for molecular calculations A review

Cited by 44 publications

References 308 publications

Carbon Nanodots from an In Silico Perspective

Carbon Nanodots from an In Silico Perspective

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Accessing dual toroidal modes in terahertz plasmonic metasurfaces through polarization-sensitive resonance hybridization

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