Search results for "calculations"
showing 10 items of 468 documents
A theoretical study of the 1B2u and 1B1u vibronic bands in benzene
2000
The two lowest bands, 1B2u and 1B1u, of the electronic spectrum of the benzene molecule have been studied theoretically using a new method to compute vibronic excitation energies and intensities. The complete active space (CAS) self-contained field (SCF) method (with six active π-orbitals) was used to compute harmonic force field for the ground state and the 1B2u and 1B1u electronic states. A linear approximation has been used for the transition dipole as a function of the nuclear displacement coordinates. Derivatives of the transition dipole were computed using a variant of the CASSCF state interaction method. Multiconfigurational second-order perturbation theory (CASPT2) was used to obtai…
Quantum-chemical determination of Born–Oppenheimer breakdown parameters for rotational constants: the open-shell species CN, CO+ and BO
2013
The quantum-chemical protocol for computing Born-Oppenheimer breakdown corrections to rotational constants in the case of diatomic molecules is extended to open-shell species. The deviation from the Born-Oppenheimer equilibrium rotational constant is obtained by considering three contributions: the adiabatic correction to the equilibrium bond distance, the electronic contribution to the moment of inertia requiring the computation of the rotational g-tensor, and the so-called Dunham correction. Values for the Born-Oppenheimer breakdown parameters of CN, CO+, and BO in their (2)sigma(+) electronic ground states are reported based on coupled-cluster calculations of the involved quantities and …
Ab initio calculations of pure and Co+2-doped MgF2 crystals
2020
This research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO2/Si for sensory, nano- and optoelectronic applications», as well as by Latvian Research Council project lzp-2018/1-0214. Calculations were performed on Super Cluster (LASC) in the Institute of Solid State Physics (ISSP) of the University of Latvia. Authors are indebted to S. Piskunov for stimulating discussions.
Asymptotic potentials and rate constants in the adiabatic capture centrifugal sudden approximation for X + OH(X-2 Pi) -> OX + H(S-2) reactions where …
2012
International audience; New long-range multipolar coefficients for the X + OH(X-2 Pi) interactions, where X = O(P-3), S(P-3) and N(S-4), are given here. They have been evaluated on the basis or monomer properties of the atoms and OH such as the dipole and quadrupole moments, and the static and dynamic polarizabilities. Each matrix element of the 18 x 18 (8 x 8 for N + OH) quasi-degenerate asymptotic potentials has been built up by means of the perturbation theory up to second order including or not the fine-structure of O, S and OH. The adiabatic potentials, obtained after diagonalization of the full matrix, show many crossings and complex behaviors near the asymptotes. Using the entrance c…
InBO3 and ScBO3 at high pressures: an ab initio study of elastic and thermodynamic properties
2016
We have theoretically investigated the elastic properties of calcite-type orthoborates ABO(3) (A= Sc and In) at high pressure by means of ab initio total-energy calculations. From the elastic stiffness coefficients, we have obtained the elastic moduli (B, G and E), Poisson's ratio (nu), B/G ratio, universal elastic anisotropy index (A(U)), Vickers hardness, and sound wave velocities for both orthoborates. Our simulations show that both borates are more resistive to volume compression than to shear deformation (B > G). Both compounds are ductile and become more ductile, with an increasing elastic anisotropy, as pressure increases. We have also calculated some thermodynamic properties, like D…
Interactions of amino acids with aluminum octacarboxyphthalocyanine hydroxide. Experimental and DFT studies
2017
The influence of albumin and amino acids (l-serine, glycine, l-histidine, l-tryptophan, l-cysteine) on the properties of aluminum octacarboxyphthalocyanine hydroxide (Al(OH)PcOC) was investigated in a phosphate buffer (pH 8.0). Particular attention was paid to the spectroscopic properties and photostability of Al(OH)PcOC. The effect of albumin or amino acids on the photodegradation of Al(OH)PcOC was examined in water using red light: 685 nm and daylight irradiation. Analysis of kinetic curves indicated that interaction with those molecules increases the photostability of Al(OH)PcOC. The molecular structure of Al(OH)PcOC complexes (in vacuum and in water) with axially or equatorially coordin…
Influence of CYP3A5 and ABCB1 gene polymorphisms and other factors on tacrolimus dosing in Caucasian liver and kidney transplant patients
2011
Tacrolimus is a substrate of cytochrome P4503A (CYP3A) enzymes as well as of the drug transporter ABCB1. We have investigated the possible influence of CYP3A5 and ABCB1 single nucleotide polymorphisms (SNPs) and other factors (e.g. albumin, hematocrit and steroids) on tacrolimus blood levels achieved in a population of Caucasian liver (n=51) and kidney (n=50) transplant recipients. At 1, 3 and 6 months after transplantation, tacrolimus doses (mg/kg/day) and trough blood levels (C0) were recorded and the weight-adjusted tacrolimus dosage (mg/kg/day) was calculated. Polymerase chain reaction followed by restriction fragment length polymorphism analysis was used for genotyping CYP3A5*1 and *3 …
Supramolecular Aggregates in Vacuum: Positively Mono-Charged Sodium Alkanesulfonate Clusters
2010
The formation and structural features of positively mono-charged aggregates of sodium bis(2-ethylhexyl) sulfosuccinate (AOT) and sodium methane—(MetS), butane—(ButS) and octane—(OctS) sulfonate molecules in the gas phase have been investigated by electrospray ionization mass spectrometry, energy-resolved mass spectrometry and density functional theory (DFT) calculations. The experimental results show that the center-of-mass collision energy required to dissociate 50% of these mono-charged aggregates scantly depends on the length of the alkyl chain as well as on the aggregation number. This, together with the large predominance of mono-charged species in the mass spectra, was rationalized i…
Symmetry and models of single-walled TiO2 nanotubes with rectangular morphology
2011
Abstract The formalism of line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry has been applied for symmetry analysis of single-walled titania nanotubes (SW TiO2 NTs) formed by rolling up the stoichiometric two-periodic (2D) slabs of anatase structure. Either six- or twelve-layer (101) slabs have been cut from TiO2 crystal in a stable anatase phase. After structural optimization, the latter keeps the centered rectangular symmetry of initial slab slightly compressed along a direction coincided with large sides of elemental rectangles. We have considered two sets of SW TiO2 NTs with optimized six- and twelve-layer structures, which possess chiralities (−n, n) an…
Island Homoaromaticity in the W-Shaped 2,4-Diphospha-3-arsapentadienide Anion and Related Compounds - Theoretical and Experimental Investigations
2012
A series of anions with general formula (R2C=P)2Pn– (Pn = N, P, As, Sb; R = H, Me, CF3, SiH3, SiMe3, SiF3) was investigated theoretically at the DFT (RI-BP86/TZVP) and RI-MP2/TZVP levels of approximation. Significantly sharpened central PPnP bond angles were predicted for the species with π-acceptor R substituents. The corresponding bond angle values decrease in the order Pn = N >> P > As > Sb. This finding is in agreement with the previously published structural data for [(Me3Si)2C=P]2P–. An island homoaromaticity was proposed as a suitable explanation for the observed effect. In more detail, it consists of shifting negative charge to the electron-withdrawing terminal groups with formation…