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  • American Institute of Physics (AIP)  (12)
  • Institute of Physics (IOP)
  • Blackwell Publishing Ltd
  • MDPI Publishing
  • 2000-2004  (9)
  • 1990-1994  (3)
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  • 1
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Ca(4p2 1D2) state is prepared in a two-step excitation with linearly polarized lasers. Two different angular wave functions are selected, Y2,0 or (Y2,−1−Y2,1)/, by using parallel or perpendicular laser polarizations, respectively. Subsequent collision with a rare gas atom (He, Ne, Ar, Kr, or Xe) populates the near-resonant Ca(3d4p 1F3) state. The dependence of the collisional energy transfer process is measured as a function of the alignment of the initial 1D2 state wave function with respect to the average relative velocity vector. The laser-selected Y2,0 and (Y2,−1−Y2,1)/ angular wave functions display dramatically different alignment dependences, which are understood by an analysis of the rotation properties of these wave functions. The relative contributions to the cross section of the individual 1D2 sublevels, ML=0, ±1, and ±2, are extracted, and these vary considerably depending on the rare gas. For He, the ML=±2 sublevel (asymptotic Δ molecular state) contributes the most to the total cross section, while for all the other rare gases, the ML=0, ±1 sublevels (asymptotic Σ and Π molecular states, respectively) are more important. The contribution of the ML=0 sublevel increases smoothly with increasing mass of the rare gas collision partner, becoming the largest contributor for Xe.
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  • 2
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The cooling of p-nitroaniline (PNA), dimethylamino-p-nitroaniline (DPNA) and trans-stilbene (t-stilbene) in solution is studied experimentally and theoretically. Using the pump–supercontinuum probe (PSCP) technique we observed the complete spectral evolution of hot absorption induced by femtosecond optical pumping. In t-stilbene the hot S1 state results from Sn→S1 internal conversion with 50 fs characteristic time. The time constant of intramolecular thermalization or intramolecular vibrational redistribution (IVR) in S1 is estimated as τIVR(very-much-less-than)100 fs. In PNA and DPNA the hot ground state is prepared by S1→S0 relaxation with characteristic time 0.3–1.0 ps. The initial molecular temperature is 1300 K for PNA and 860 K for t-stilbene. The subsequent cooling dynamics (vibrational cooling) is deduced from the transient spectra by assuming: (i) a Gaussian shape for the hot absorption band, (ii) a linear dependence of its peak frequency νm and width square Γ2 on molecular temperature T. Within this framework we derive analytic expressions for the differential absorption signal ΔOD(T(t),ν). After calibration with stationary absorption spectra in a low temperature range, the solute temperature T(t) may be evaluated from a transient absorption experiment. For highly polar PNA and DPNA, T(t) is well described by a biexponential decay which reflects local heating effects, while for nonpolar t-stilbene the local heating is negligible and the cooling proceeds monoexponentially. To rationalize this behavior, an analytic model is developed, which considers energy flow from the hot solute to a first solvent shell and then to the bulk solvent. Fastest cooling is found for PNA in water: a time constant of 0.64 ps (68%) corresponds to solute–solvent energy transfer while 2.0 ps (32%) characterizes the cooling of the first shell. In aprotic solvents cooling is slower than in alcohols and slows down further with decreasing solvent polarity. This contrasts with nonpolar t-stilbene which cools down with 8.5 ps both in acetonitrile and cyclohexane. Comparison of the cooling kinetics for PNA in water with those for DPNA in water-acetonitrile mixtures suggests that the solute–solvent energy transfer proceeds mainly through hydrogen bonds. © 2001 American Institute of Physics.
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  • 3
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: The design of "KRION-C'' with an energy of up to 80 keV and preliminary results on the ionization of sulfur and argon ions are presented. The cryogenic electron beam ionizer "KRION-C'' was used as an ion source for the first run with sulfur relativistic nuclei at the accelerating facility of the Laboratory of High Energies (LHE) in Dubna.
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  • 4
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We develop a replica generalization of the reference interaction site model (replica RISM) integral equation theory to describe the structure and thermodynamics of quenched-annealed systems comprising polar molecular species. It provides a successful approach to realistic models of molecular liquids, and properly allows for the effect of a quenched disordered matrix on the sorbed liquid. The description can be extended to an electrolyte solution in a disordered material containing charged chemical functionalities that determine its adsorption character. The replica reference interaction site model (RISM) equations are complemented with the hypernetted chain (HNC) closure and its partial linearization (PLHNC), adequate to ionic and polar molecular liquids. In these approximations, the excess chemical potentials are derived in a closed analytical form. We extend the description to a quenched-annealed system with soft-core interaction potentials between all species, in which the liquid and matrix equilibrium distributions are characterized in general by two different temperatures. The replica RISM/PLHNC-HNC theory is applied to water sorbed in a quenched disordered microporous network of atoms associated into interconnected branched chains, with activating polar groups grafted to matrix chains. The results are in qualitative agreement with experiment for water confined in disordered materials. © 2001 American Institute of Physics.
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  • 5
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We study the hydration structure and free energy of several conformations of Met-enkephalin in ambient water by employing the one-dimensional (1D) as well as three-dimensional (3D) reference interaction site model (RISM) integral equation theories, complemented by the hypernetted chain (HNC) closure with the repulsive bridge correction (RBC). The RBC contribution to the excess chemical potential of solvation is calculated by means of the thermodynamic perturbation theory (TPT), which crucially reduces computational burden and thus is especially important for a hybrid algorithm of the RISM with molecular simulation. The 3D-RISM/HNC+RBC-TPT approach provides improved prediction of the solvation thermodynamics and gives a detailed description of the solvation structure of a biomolecule. The results obtained are discussed and compared to those following from the 1D-RISM/HNC theory. The latter yields physically reasonable results for the conformational stability of biomolecules in solution, which is further improved by adding the 1D-RBC. The modified, 1D-RISM/HNC+RBC-TPT integral equation theory combined with the simulated annealing or generalized-ensemble Monte Carlo simulation methods is capable of reliable prediction of conformations of biomolecules in solution with due account for the solvent effect at the microscopic level. © 2000 American Institute of Physics.
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7458-7470 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We developed a self-consistent three-dimensional reference interaction site model integral equation theory with the molecular hypernetted chain closure (SC-3D-RISM/HNC) for studying thermochemistry of solvation of ionic solutes in a polar molecular solvent. It is free from the inconsistency in the positions of the ion–solvent site distribution peaks, peculiar to the conventional RISM/HNC approach and improves the predictions for the solvation thermodynamics. The SC-3D-RISM treatment can be readily generalized to the case of finite ionic concentrations, including the consistent dielectric corrections to provide a consistent description of the dielectric properties of ion–molecular solution. The proposed theory is tested for hydration of the Na+ and Cl− ions in ambient water at infinite dilution. An improved agreement of the ion hydration structure and thermodynamics with molecular simulation results is found as compared to the conventional RISM/HNC treatment. © 2000 American Institute of Physics.
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  • 7
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have developed a three-dimensional (3D) extension of the reference interaction site model-self-consistent field (RISM-SCF) method to treat the electronic structure of a solvated molecule. The site–site treatment of the solute–solvent correlations involving the approximation of radial averaging constitutes a bottleneck of the RISM-SCF method, and thus lacks a 3D picture of the solvation structure for complex solutes. To resolve this problem, we devised out a 3D generalization of the RISM integral equations which yields the 3D correlation functions of interaction sites of solvent molecules around a solute of arbitrary shape. In the present article, we propose a SCF combination of the ab initio molecular orbital (MO) methods and 3D-RISM approach. A benchmark result for carbon monoxide in ambient water is also presented. © 2000 American Institute of Physics.
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  • 8
    Electronic Resource
    Electronic Resource
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 79 (2001), S. 566-568 
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: With near-infrared gating and improved light collection geometry, the entire fluorescence band can be upconverted in a broad range of 10 000 cm−1 without readjusting optical elements, thus allowing measurements with a single pump-gate scan. Monitoring of the pump-induced white light continuum provides for the time correction of the up-converted fluorescence spectra. The overall time resolution is then limited by the pump-gate cross correlation. The technique is illustrated with the femtosecond evolution of fluorescence from two molecular probes in solution. © 2001 American Institute of Physics.
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  • 9
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We modify the site–site as well as three-dimensional (3D) versions of the reference interaction site model (RISM) integral equations with the hypernetted chain (HNC) closures by adding a repulsive bridge correction (RBC). The RBC treats the overestimation of water ordering around a hydrophobic solute in the RISM/HNC approximation, and thus refines the entropic component in the hydration free energy. We build up the bridge functions on r−12 repulsive core potentials, and propose RBC expressions for both the site–site and 3D-RISM approaches. To provide fast calculation, we obtain the excess chemical potential of hydration by using the thermodynamic perturbation theory (TPT). The site–site RISM/HNC+RBC as well as 3D-RISM/HNC+RBC approaches are applied to calculate the structure and thermodynamics of hydration of rare gases and alkanes in ambient water. For both approaches, the RBC drastically improves the agreement of the hydration chemical potential with simulation data and provides its correct dependence on the solute size. For solutes of a nonspherical form, the 3D treatment yields the hydration structure in detail and better fits simulation results, whereas the site–site approach is essentially faster. The TPT approximation gives the hydration thermodynamics in good qualitative agreement with the exact results of the thermodynamic integration, and substantially reduces computational burden. The RBC–TPT approximation can improve the predictive capability of the hybrid algorithm of a generalized-ensemble Monte Carlo simulation combined with the site–site RISM theory, used to describe protein folding with due account for the water effect at the microscopic level. The RBC can be optimized for better fit to reference simulation data, and can be generalized for solute molecules with charged groups. © 2000 American Institute of Physics.
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  • 10
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We applied the three-dimensional reference interaction site model (3D-RISM) integral equation theory with the 3D hypernetted chain (3D-HNC) closure or its partial linearization (3D-PLHNC) to obtain the potentials of mean force (PMFs) and the solvation structure of sodium chloride in ambient water. The bulk solvent correlations are treated by the dielectrically consistent site–site RISM/HNC theory (DRISM/HNC) to provide a proper description of the dielectric properties of solution and to include the case of a finite salt concentration. The PMF is calculated as a difference in the solvation free energy of an ion pair and of individual ions. We obtained and analyzed in detail the PMFs and solvation structure for ion pairs of NaCl at infinite dilution and a concentration of 1 M. The results are in reasonably good agreement with molecular dynamics simulations for the same model of the solution species. Positions and orientations of water molecules in the first solvation shell around the ion pair are deduced. The short-range hydration structure of the ion pairs at infinite dilution and at moderate concentration is very similar. Ionic ordering and clustering is found in 1 M solution. © 2000 American Institute of Physics.
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