Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

We developed a procedure that combines three complementary computational methodologies to improve the theoretical description of the electronic structure of nickel oxide. The starting point is a Car-Parrinello molecular dynamics simulation to incorporate vibrorotational degrees of freedom into the material model. By means ofcomplete active space self-consistent field second-order perturbation theory (CASPT2) calculations on embedded clusters extracted from the resulting trajectory, we describe localized spectroscopic phenomena on NiO with an efficient treatment of electron correlation. The inclusion of thermal motion into the theoretical description allowsus to study electronic transitions that, otherwise, would be dipole forbidden in the ideal structure and results in a natural reproduction of the band broadening. Moreover, we improved the embedded cluster model by incorporating self-consistently at the complete active space self-consistent field (CASSCF) level a discrete (or direct) reaction field (DRF) in the cluster surroundings. The DRF approach offers an efficient treatment ofelectric response effects of the crystalline embedding to the electronic transitions localized in the cluster. We offer accurate theoretical estimates of the absorption spectrum and the density of states around the Fermi level of NiO, and a comprehensive explanation of the source of the broadening and the relaxation of the charge transferstates due to the adaptation of the environment

Vibration and two-photon absorption

The rigorous and transparent treatment of the effects of nuclear vibrational motion in two-photon absorption (TPA) was discussed. Perturbation formula for diatomic molecules were developed and applied to the X¹Σ+–A¹Π transition in CO. The analysis showed that the vibrations played an important role in TPA, just as their role in the calculation of conventional nonlinear optical (NLO) hyperpolarizabilities

The effect of atmospheric absorption of sunlight on the runaway greenhouse point

The longwave emission of planetary atmospheres that contain a condensable absorbing gas in the infrared (i.e., longwave), which is in equilibrium with its liquid phase at the surface, may exhibit an upper bound. Here we analyze the effect of the atmospheric absorption of sunlight on this radiation limit. We assume that the atmospheric absorption of infrared radiation is independent of wavelength except within the spectral width of the atmospheric window, where it is zero. The temperature profile in radiative equilibrium is obtained analytically as a function of the longwave optical thickness. For illustrative purposes, numerical values for the infrared atmospheric absorption (i.e., greenhouse effect) and the liquid vapor equilibrium curve of the condensable absorbing gas refer to water. Values for the atmospheric absorption of sunlight (i.e., antigreenhouse effect) take a wide range since our aim is to provide a qualitative view of their effects. We find that atmospheres with a transparent region in the infrared spectrum do not present an absolute upper bound on the infrared emission. This result may be also found in atmospheres opaque at all infrared wavelengths if the fraction of absorbed sunlight in the atmosphere increases with the longwave opacity

Analysis by optical absorption and transmission electron microscopy of the strain inhomogeneities in InGaAs/InP strained layers

Optical absorption spectra and transmission electron microscopy (TEM) observations on InGaAs/InP layers under compressive strain are reported. From the band¿gap energy dispersion, the magnitude of the strain inhomogeneities. Is quantified and its microscopic origin is analyzed in view of the layer microstructure. TEM observations reveal a dislocation network at the layer interface the density of which correlates with ¿¿. It is concluded that local variations of dislocation density are responsible for the inhomogeneous strain field together with another mechanism that dominates when the dislocation density is very low.

Two and three nucleon induced photon absorption

We have investigated the mechanisms leading to two and three body photon absorption in nuclei. At photon energies around the pion production threshold we obtain a fraction of three body absorption of less than 10% of the total, contradicting previous theoretical claims that it dominates the absorption process. The strength of the three body channel grows smoothly with the photon energy reaching a maximum of about 60% of the total direct absorption at energies of the photon around 400 MeV.

Optical absorption and graphitic clusters of hydrogenated amorphophous carbon thin films

The optical absorption of hydrogenated amorphous carbon films (a‐C:H) was measured by spectroscopic ellipsometry. The a‐C:H films were deposited at different substrate temperatures by rf‐plasma of methane. A volume distribution of graphitic cluster size was assumed to reproduce the experimental spectra of the absorption coefficient. The changes in the absorption coefficient and the optical gap, induced by deposition temperature, have been interpreted in terms of changes in the graphitic cluster size of the network. The increase in the deposition temperature produces an increase in the size of the graphitic clusters.

Microwave absorption and magnetization tunneling in Mn12-acetate molecular clusters

In this paper we study the effect of microwave absorption on the quantum relaxation rate of Mn12 molecular clusters. We have determined first the resonant frequencies of a microwave resonator containing a single crystal of Mn12-Acetate and measured initial isothermal magnetization curves while microwave power was put into the resonator. We have found that the tunneling rate changes one order of magnitude for certain frequencies. This suggests that the microwave shaking of the nuclear spin and molecular vibrational degrees of freedom is responsible for the huge increasing of the tunneling rate.

Black holes as fundamental strings: Comparing the absorption of scalars

The recently proposed correspondence principle of Horowitz and Polchinski provides a concrete means to relate (among others) black holes with electric Neveu-SchwarzNeveu-Schwarz charges to fundamental strings and correctly match their entropies. We further test this correspondence by examining the greybody factors in the absorption rates of neutral, minimally coupled scalars by a near extremal black hole. Perhaps surprisingly, the results disagree in general with the absorption by weakly coupled strings. Though this does not disprove the correspondence, it indicates that it might not be simple in this region of the black hole parameter space.

Absorption and pharmacokinetics of grapefruit flavanones in beagles

The present study evaluated the pharmacokinetics of three different grapefruit flavanone forms in dog plasma and demonstrated their absorption after an oral intake of a grapefruit extract; pharmacokinetic parameters of these forms were also determined. Ten healthy beagles were administered 70 mg citrus flavonoids as a grapefruit extract contained in capsules, while two additional dogs were used as controls and given an excipient. The grapefruit flavanone naringin, along with its metabolites naringenin and naringenin glucuronide, was detected in dog plasma. Blood samples were collected between 0 and 24 h after administration of the extract. Naringin reached its maximun plasma concentration at around 80 min, whereas naringenin and naringenin glucuronide reached their maximun plasma concentrations at around 20 and 30 min, respectively. Maximum plasma concentrations of naringin, naringenin and naringenin glucuronide (medians and ranges) were 0·24 (0·05 2·08), 0·021 (0·001 0·3) and 0·09 (0·034 0·12) mmol/l, respectively. The areas under the curves were 23·16 l (14·04 70·62) min £ mmol/for nariningin, 1·78 (0·09 4·95) min £ mmol/l for naringenin and 22·5 (2·74 99·23) min £ mmol/l for naringenin glucuronide. The median and range values for mean residence time were 3·3 (1·5 9·3), 2·8 (0·8 11·2) and 8·0 (2·3 13·1) h for naringin, naringenin and naringenin glucuronide, respectively. The results of the present study demonstrate the absorption of grapefruit flavanones via the presence of their metabolites in plasma, thus making an important contribution to the field since the biological activities ascribed to these compounds rely on their specific forms of absorption.

Absorption and pharmacokinetics of green tea catechins in beagles

The present study evaluates for the first time in dogs, the kinetics of green tea catechins and their metabolic forms in plasma and urine. Ten beagles were administered 173 mg (12·35 mg/kg body weight) of catechins as a green tea extract, in capsules. Blood samples were collected during 24 h after intake and urine samples were collected during the following periods of time: 02, 26, 68 and 824 h. Two catechins with a galloyl moiety and three conjugated metabolites were detected in plasma. Most of the detected forms in plasma reached their maximum plasma concentration (Cmax) at around 1 h. Median Cmax for (2)-epigallocatechin-3-gallate (EGCG), (2)-epicatechin-3-gallate (ECG), (2)-epigallocatechin glucuronide (EGCglucuronide), (2)-epicatechin glucuronide (EC-glucuronide), (2)-epicatechin sulphate (EC sulphate) were 0·3 (range 0·11·9), 0·1 (range 00·4), 0·8 (range 0·23·9), 0·2 (range 0·1 1·7) and 1 (range 0·33·4) mmol/l, respectively. The areas under the plasma concentration v. time curves (AUC0!24) were 427 (range 1021185) mmol/l £ min for EGC-glucuronide, 112 (range 53919) mmol/l £ min for EC-sulphate, 71 (range 26306) mmol/l £ min for EGCG, 40 (range 12258) mmol/l £ min for EC-glucuronide and 14 (range 0·1124) mmol/l £ min for ECG. The values of mean residence time (MRT0!24) were 5 (range 216), 2 (range 111), 10 (range 213), 3 (range 216) and 2·4 (range 118) h for EGCG, ECG, EGC-glucuronide, EC-glucuronide and EC sulphate, respectively. In urine, catechins were present as conjugated forms, suggesting bile excretion of EGCG and ECG. Green tea catechins are absorbed following an oral administration and EGC-glucuronide is the metabolic form that remains in the organism for a longer period of time, suggesting that this compound could suffer an enterohepatic cycle.

Absorption and pharmacokinetics of grapefruit flavanones in beagles

The present study evaluated the pharmacokinetics of three different grapefruit flavanone forms in dog plasma and demonstrated their absorption after an oral intake of a grapefruit extract; pharmacokinetic parameters of these forms were also determined. Ten healthy beagles were administered 70 mg citrus flavonoids as a grapefruit extract contained in capsules, while two additional dogs were used as controls and given an excipient. The grapefruit flavanone naringin, along with its metabolites naringenin and naringenin glucuronide, was detected in dog plasma. Blood samples were collected between 0 and 24 h after administration of the extract. Naringin reached its maximun plasma concentration at around 80 min, whereas naringenin and naringenin glucuronide reached their maximun plasma concentrations at around 20 and 30 min, respectively. Maximum plasma concentrations of naringin, naringenin and naringenin glucuronide (medians and ranges) were 0·24 (0·05 2·08), 0·021 (0·001 0·3) and 0·09 (0·034 0·12) mmol/l, respectively. The areas under the curves were 23·16 l (14·04 70·62) min £ mmol/for nariningin, 1·78 (0·09 4·95) min £ mmol/l for naringenin and 22·5 (2·74 99·23) min £ mmol/l for naringenin glucuronide. The median and range values for mean residence time were 3·3 (1·5 9·3), 2·8 (0·8 11·2) and 8·0 (2·3 13·1) h for naringin, naringenin and naringenin glucuronide, respectively. The results of the present study demonstrate the absorption of grapefruit flavanones via the presence of their metabolites in plasma, thus making an important contribution to the field since the biological activities ascribed to these compounds rely on their specific forms of absorption.

Absorption and pharmacokinetics of green tea catechins in beagles

The present study evaluates for the first time in dogs, the kinetics of green tea catechins and their metabolic forms in plasma and urine. Ten beagles were administered 173 mg (12·35 mg/kg body weight) of catechins as a green tea extract, in capsules. Blood samples were collected during 24 h after intake and urine samples were collected during the following periods of time: 0-2, 2-6, 6-8 and 8-24 h. Two catechins with a galloyl moiety and three conjugated metabolites were detected in plasma. Most of the detected forms in plasma reached their maximum plasma concentration (Cmax) at around 1 h. Median Cmax for (2)-epigallocatechin-3-gallate (EGCG), (2)-epicatechin-3-gallate (ECG), (2)-epigallocatechin glucuronide (EGCglucuronide), (2)-epicatechin glucuronide (EC-glucuronide), (2)-epicatechin sulphate (EC sulphate) were 0·3 (range 0·1-1·9), 0·1 (range 0-0·4), 0·8 (range 0·2-3·9), 0·2 (range 0·1 1·7) and 1 (range 0·3-3·4) mmol/l, respectively. The areas under the plasma concentration v. time curves (AUC0!24) were 427 (range 102-1185) mmol/l £ min for EGC-glucuronide, 112 (range 53-919) mmol/l £ min for EC-sulphate, 71 (range 26-306) mmol/l £ min for EGCG, 40 (range 12-258) mmol/l £ min for EC-glucuronide and 14 (range 0·1-124) mmol/l £ min for ECG. The values of mean residence time (MRT0!24) were 5 (range 2-16), 2 (range 1-11), 10 (range 2-13), 3 (range 2-16) and 2·4 (range 1-18) h for EGCG, ECG, EGC-glucuronide, EC-glucuronide and EC sulphate, respectively. In urine, catechins were present as conjugated forms, suggesting bile excretion of EGCG and ECG. Green tea catechins are absorbed following an oral administration and EGC-glucuronide is the metabolic form that remains in the organism for a longer period of time, suggesting that this compound could suffer an enterohepatic cycle.