Search results for "Mole"
showing 10 items of 35882 documents
Light-induced nonthermal population of optical phonons in nanocrystals
2017
Raman spectroscopy is widely used to study bulk and nanomaterials, where information is frequently obtained from spectral line positions and intensities. In this study, we monitored the Raman spectrum of ensembles of semiconductor nanocrystals (NCs) as a function of optical excitation intensity (optical excitation experiments). We observe that in NCs the red-shift of the Raman peak position with increasing light power density is much steeper than that recorded for the corresponding bulk material. The increase in optical excitation intensity results also in an increasingly higher temperature of the NCs as obtained with Raman thermometry through the commonly used Stokes/anti-Stokes intensity …
Ab initio multi-reference perturbation theory calculations of the ground and low-lying electronic states of the KRb molecule
2016
The potential energy curves of the low-lying electronic states correlating up to the limit K(4p) + Rb(5s) of KRb molecule have been calculated using the multi-reference perturbation theory method at the CASSCF/ XMCQDPT2 level of theory without and with spin–orbit coupling. The calculated parameters of the ground X 1 R + state are in the best agreement among all previously performed ab initio calculations for the KRb molecule. The calculated vibrational intervals of the ground electronic term of the 39 K 85 Rb molecule describe the experiment with the accuracy within ±1 cm ?1 . The calculated intensities of the 2 1 R + (v 0 = 3, J 0 = 26) ? X 1 R + (v 00 = 0...24, J 00 = 25, 27) transitions …
Carbonyl-functionalized quaterthiophenes: a study of the vibrational Raman and electronic absorption/emission properties guided by theoretical calcul…
2011
This work investigates the evolution of the molecular, vibrational, and optical properties within a family of carbonyl-functionalized quaterthiophenes: 5,5'''-diheptanoyl-2,2':5',2'':5'',2'''-quaterthiophene (1), 5,5'''-diperfluorohexylcarbonyl-2,2':5',2'':5'',2'''-quaterthiophene (2), and 2,7-[bis(5-perfluorohexylcarbonylthien-2-yl)]-4H-cyclopenta[2,1-b:3,4-b']-dithiophene-4-one (3). The analysis is performed by Raman and UV/Vis absorption/excitation/fluorescence spectroscopy in combination with density functional calculations. Theoretical calculations show that substitution with carbonyl groups and perfluorohexyl chains induces progressive quinoidization of the π-conjugated backbone in co…
On the ‘expanded local mode’ approach applied to the methane molecule: isotopic substitution CH2D2←CH4
2011
On the basis of a compilation of the ‘expanded local mode’ model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ωλ, anharmonic coefficients, x λμ, ro-vibrational coefficients, , different kinds of Fermi- and Coriolis-type interaction parameters) of the CH2D2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH2D2 species, the numerical results of the calculations have a very good…
Structural, electronic and energetic effects in heterocyclic fluorene derivatives fused with a fulvene unit
2019
Abstract A set of 36 heterocyclic (B, N and O) fluorene (C) derivatives fused in nine ways with fulvene ring have been analyzed by means of different local aromaticity criteria. Molecular geometry of analyzed compounds were optimized at B3LYP/6-311++G(2d,2p) level of theory. The evaluation of the local aromaticity has been carried out through the use of the geometry-based harmonic oscillator model of aromaticity (HOMA) and the magnetism-based zz‐component of the nucleus independent chemical shifts calculated 1 A above the ring center (NICS1zz) indices as well as one aromaticity index derived from the Quantum Theory Atoms in Molecules (QTAIM), i.e. the para-delocalization index (PDI). Additi…
Coupled-Cluster study of ‘no-pair’ bonding in the tetrahedral Cu4 cluster
2011
Abstract Ab initio Coupled-Cluster calculations with single and double excitations and perturbative correction to the triple, CCSD(T), have been carried out for the high-spin electronic state, ( 5 A 2 ) , of the copper cluster Cu 4 in its tetrahedral arrangement. Like alkali metals clusters, tetrahedral Cu 4 presents a bound quintet state, i.e., a situation where all the valence electrons are unpaired. This rather exotic wavefunction, also known as no-pair bonding state, is examined in detail. The influence of the basis set is also analyzed, as well as the importance of the core correlation and the effect of the basis-set superposition errors.
Theoretical investigation of the potential energy surface of the van der Waals complex CH4-N-2
2009
International audience; The interaction potential energy surface of the van der Waals CH4-N-2 complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules at the CCSD(T) and MP2 levels of theory using the correlation consistent aug-cc-pVTZ basis set. The BSSE correction was taken into account for all the calculations. The most stable configurations of the complex were found. Binding energies were calculated in the CBS limit with accounting for the molecular deformations. The harmonic and anharmonic fundamental vibrational frequencies and rotational constants for the ground and first excited vibrational sta…
Multiple vibrational resonances in the Raman spectra of liquid ethanes
1990
The Raman spectra of liquid ethane, ethane-d3 and ethane-d6 were recorded and analysed. The CH3 and CD3 stretching regions were computer resolved using Cauchy-Gaussian and Voigt functions to account for asymmetric band shapes. Multiple vibrational resonances were investigated using the wavenumbers and observed intensities in these regions. The developed basis functions show strong mixing of the levels in these regions. In general the resonances appear to be less strong in the liquid phase than reported in previous studies of the gaseous state. Some new assignments in the liquid-state spectra of ethanes could be suggested.
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
2012
A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., the possibility to neglect long range interaction is enhanced. Indeed, while in the zone of the molecule where the important phenomena occur, the interaction cut off may be as small as necessary to get relevant results, in the most part of the system it can be taken rather large, so that results of good quality may be obtained at a lower cost. The method is tested on several systems. In one of them, the definition of the various regions is not based on topological considerati…
Hydrogen bonding interaction of N5H with water: A first principle calculations
2019
Abstract The cyclopentazol (N5H) and its anion counterpart (N5–) have been studied extensively over the years and detected in the gas phase as well as in solution recently. In the present investigation, an attempt has been made to understand the interaction with water molecule using first principle calculations. Nature of interactions have been studied using both energy decomposition analysis and atoms in molecule (AIM) theory calculations. Further, the strength of non-covalent interactions were analysed using IGMplots.