<i>Ab initio</i> potential energy surfaces, bound states, and electronic spectrum of the Ar–SH complex

Doyle, Richard J.; Hirst, David M.; Hutson, Jeremy M.

doi:10.1063/1.2371080

Cited by 11 publications

(7 citation statements)

References 49 publications

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“…On the other hand, it could be assumed that melatonin treatment prioritises the presence of antioxidant peptides in the colostrum [ 47 ] over other proteins, including IgG, as was confirmed in MEL lambs by the lower levels of IgG and better redox status. According to previous studies, a decrease in IgG was shown three days after melatonin injection in lactating cows, with a concomitant decrease in somatic cell count in milk of cows [ 58 , 59 ] and ewes’ milk [ 60 ]. Contrary to the latter study and to the present one, others found a higher amount of IgG but no higher amounts of proteins in colostrum just after parturition in melatonin-treated ewes that lambed males compared to females [ 49 ].…”

Section: Discussionmentioning

confidence: 99%

Association of Melatonin Administration in Pregnant Ewes with Growth, Redox Status and Immunity of Their Offspring

Bouroutzika

Ciliberti

Caroprese

et al. 2021

Animals

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In this study, the effects of melatonin treatment on growth, redox status and immunity in prenatally stressed newborn lambs were evaluated. Thirty-seven newborn lambs were allocated into two groups (melatonin-MEL and control-CON), based on whether their mothers were treated with melatonin implants or not, respectively. All pregnant ewes were exposed to heat stress. The body weight of lambs was recorded at birth (L0), and then on days 15 (L15) and 40 (L40). Redox biomarkers [total antioxidant capacity (TAC), glutathione (GSH), thiobarbituric acid reactive substances (TBARS)] were assayed in blood samples collected from lambs on days L0, L1, L2, L5, L10 and L40. Chemical analysis and antioxidant capacity were evaluated in colostrum and milk samples collected at the same time points with blood samples. Cytokines (IL-1β, IL-6, IL-10, IFN-γ) and immunoglobulin (IgG) were assayed in blood and colostrum samples collected from ewes on days L0 and L1, and in lambs’ blood on days L0, L1 and L2. The results revealed that body weight gain of newborn lambs did not differ between the two groups (p > 0.05). Better redox status was found in MEL lambs until L2, as well as higher antioxidant capacity in the colostrum of MEL ewes compared to CON ones on day L0 (p < 0.05). In MEL ewes’ colostrum, higher protein content was measured on day L0 and higher fat content on L1 compared to CON group (p < 0.05). The highest level of IL-6 was found in MEL ewes on L1, with a concomitant increase of IL-10 level in MEL lambs in comparison to CON lambs on L2. Moreover, CON colostrum resulted in a higher level of IL-10 within time, coupled with an increased level of IgG found in lambs’ plasma on L2 (p = 0.04). This study indicated that melatonin could be administered as antioxidant and immune-modulatory regime in prenatally stressed offspring in order to cope with the crucial first days of their life. This effect of melatonin was also amplified by crosstalk between IL-6, IL-10 and IgG production, resulting in an improved quality of produced milk.

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Section: Discussionmentioning

confidence: 99%

Association of Melatonin Administration in Pregnant Ewes with Growth, Redox Status and Immunity of Their Offspring

Bouroutzika

Ciliberti

Caroprese

et al. 2021

Animals

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“…As for RgSH(X) (Rg = Ne, Ar, and Kr) van der Waals complexes, several groups have constructed the related PESs for the spectroscopic data determination. [41][42][43][44][45][46] For instance, Endo and coworkers 41,[43][44][45] constructed 2D ab initio PES for the SH(X 2 P) + Ar system and later improved to 3D PESs by considering the effect of SH vibration on the intermolecular potential surface. The resulting potential can reproduce the previous spectroscopic results without any effective correction terms included like in the 2D PES.…”

Section: Introductionmentioning

confidence: 99%

“…The resulting potential can reproduce the previous spectroscopic results without any effective correction terms included like in the 2D PES. Hirst et al constructed both ab initio PESs of A 2 S +47 and X 2 P states 46 for the Ar-SH van der Waals molecule. The theoretical excitation spectrum, which took into account the resultant transition dipole moment and the calculated lifetimes, showed agreement with the experimental results.…”

Section: Introductionmentioning

confidence: 99%

“…The theoretical excitation spectrum, which took into account the resultant transition dipole moment and the calculated lifetimes, showed agreement with the experimental results. 46,48 This work is aimed at studying the L doublet RET behavior of SH (X 2 P, v 0 0 = 0) by Ar collisions. The quantum scattering calculations are performed 28 with newly fitted potential energy functions to determine the integral cross sections as a function of collision energy for each rotational transition.…”

Section: Introductionmentioning

confidence: 99%

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Doublet rotational energy transfer of the SH (X 2Π, v′′ = 0) state by collisions with Ar

Tsai

Lin

2011

Phys. Chem. Chem. Phys.

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The rotational energy transfer (RET) by Ar collisions within the SH X (2)Π (v'' = 0, J'' = 0.5-10.5) state is characterized. The integral cross sections as a function of collision energy for each rotational transition are calculated using a quantum scattering method in which the constructed potential energy functions are based on a ground state potential energy surface (PES) reported previously. On the other hand, a laser-induced excitation fluorescence technique is employed to monitor the relaxation of the rotational population as a function of photolysis-probe delay time following the photodissociation of H(2)S at 248 nm. The rotational population evolution is comparable to its theoretical counterpart based on calculated Λ-resolved RET rate constants. The propensity in Λ-resolved RET transitions is found to approximately resemble the case of OH(X (2)Π, v'' = 0) + Ar. The Λ-averaged RET collisions are also analyzed and result in several propensity rules in the transitions. Most propensity rules are similar to those observed in the collisions of SH(A (2)Σ(+)) by Ar. However, the behavior of the conserving ratio, defined as rate constants for spin-orbit conserving transition divided by those for spin-orbit changing transition, shows distinct difference from those described by Hund's case (b).

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“…Combination of the resulting transition dipole moment and the calculated lifetimes led to a good comparison with experimental fluorescence excitation spectrum. 30,31 Although the SH radicals have been well characterized in the above-mentioned fields, collisional quenching especially for the A state is seldom studied. For effective quenching, this short-lived state must require a large amount of colliders even for a single collision.…”

Section: Introductionmentioning

confidence: 99%

Fine structure-resolved rotational energy transfer of SH (A²Σ⁺, v′ = 0) state by collisions with Ar

Tsai

Lin

2010

Phys. Chem. Chem. Phys.

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Rotational energy transfer (RET) by Ar collisions within the v' = 0 level of the SH A(2)Sigma(+) state is probed using a laser-induced dispersed fluorescence technique, following photodissociation of H(2)S at 248 nm. The Ar pressure is adjusted appropriately to allow for significant observation of the single-collision induced RET process. The spin-resolved and spin-averaged rate constants are then evaluated with the aid of a kinetic model under single-collision conditions. The theoretical counterparts are calculated using a quantum scattering method, in which a newly fitted potential energy function is based on ab initio potential energy surface reported previously. The experimental and theoretical kinetic data are essentially consistent in the trend of N and DeltaN dependence. Several propensity rules are found in the RET collisions. For instance, for DeltaN = 1, 2, and 3, the rate constants decrease with increasing N or DeltaN. Given a fixed DeltaN, the rate constants of the same initial N in the downward transition appear to be larger than those in the upward transitions. In DeltaN = 0, the F(2)--> F(1) transitions prevail over the F(1)--> F(2) transitions (F(1) = N + 1/2, F(2) = N - 1/2), whereas in DeltaN not equal 0, the fine-structure-conserving collisions are more favored than the fine-structure-changing collisions. The principle of microscopic reversibility is also examined for both experimental and theoretical kinetic data, showing that translational energies of the RET collisions are close to thermal equilibrium at room temperature. The propensity rules may be rationalized according to this principle.

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Ab initio potential energy surfaces, bound states, and electronic spectrum of the Ar–SH complex

Cited by 11 publications

References 49 publications

Association of Melatonin Administration in Pregnant Ewes with Growth, Redox Status and Immunity of Their Offspring

Association of Melatonin Administration in Pregnant Ewes with Growth, Redox Status and Immunity of Their Offspring

Doublet rotational energy transfer of the SH (X 2Π, v′′ = 0) state by collisions with Ar

Fine structure-resolved rotational energy transfer of SH (A²Σ⁺, v′ = 0) state by collisions with Ar

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Ab initio potential energy surfaces, bound states, and electronic spectrum of the Ar–SH complex

Cited by 11 publications

References 49 publications

Association of Melatonin Administration in Pregnant Ewes with Growth, Redox Status and Immunity of Their Offspring

Association of Melatonin Administration in Pregnant Ewes with Growth, Redox Status and Immunity of Their Offspring

Doublet rotational energy transfer of the SH (X 2Π, v′′ = 0) state by collisions with Ar

Fine structure-resolved rotational energy transfer of SH (A2Σ+, v′ = 0) state by collisions with Ar

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Fine structure-resolved rotational energy transfer of SH (A²Σ⁺, v′ = 0) state by collisions with Ar