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Articles 31 - 52 of 52
Full-Text Articles in Physical Sciences and Mathematics
Grand Canonical Monte Carlo And Modified Singlet Integral Equations For The Density Profile Of A Yukawa Fluid Near A Planar Wall, Douglas Henderson, Wilmer Olivares-Rivas, Leo Degreve, Jacqueline Quintana
Grand Canonical Monte Carlo And Modified Singlet Integral Equations For The Density Profile Of A Yukawa Fluid Near A Planar Wall, Douglas Henderson, Wilmer Olivares-Rivas, Leo Degreve, Jacqueline Quintana
Faculty Publications
Results for the density profile for Yukawa molecules near a hard wall and an exponential attractive wall are presented for Grand Canonical Monte Carlo (GCMC) simulations, for the singlet hypernetted chain (HNC) integral equation and for a modified version of the Lovett–Mou–Buff–Wertheim (LMBW-1) which uses the exact contact value theorem. The results of the standard singlet HNC are quite poor. If the LMBW equation is modified (but still using the bulk direct correlation function) the results at high temperature become reasonable. However, the results at low temperatures, close to the bulk coexistence curve, are only a partial improvement. The contact …
A New High Pressure Sapphire Nuclear Magnetic Resonance Cell, Shi Bai, Craig M. Taylor, Charles L. Mayne, Ronald J. Pugmire, David M. Grant
A New High Pressure Sapphire Nuclear Magnetic Resonance Cell, Shi Bai, Craig M. Taylor, Charles L. Mayne, Ronald J. Pugmire, David M. Grant
Faculty Publications
A new version of a single-crystal sapphire high pressure nuclear magnetic resonance (NMR) cell is described that is capable of controlling the sample pressure independent of the temperature. A movable piston inside the cell adjusts and controls the sample pressure from ambient conditions to 200 atm within plus or minus 0.3 atm. The linewidth at half-height for a 13C spectrum of carbon dioxide at 15degrees C and 57.8 atm is found to be 0.5 Hz. The carbon dioxide gas/liquid phase transition is clearly observed by measuring 13C chemical shifts as the sample pressure approaches equilibrium. The time required for this …
New Optical Cell Design For Laser Flash Photolysis Studies In Supercritical Fluids, Steven R. Goates, Milton L. Lee, Qin Ji, Edward M. Eyring, Rudi Van Eldik, Kedika Bal Reddy
New Optical Cell Design For Laser Flash Photolysis Studies In Supercritical Fluids, Steven R. Goates, Milton L. Lee, Qin Ji, Edward M. Eyring, Rudi Van Eldik, Kedika Bal Reddy
Faculty Publications
A high-pressure optical cell has been designed that achieves an effective separation between the chemical sample and the pressurizing medium and system. This design limits possible sample contamination and catalytic effects under supercritical fluid sample conditions. Laser flash photolysis experiments were carried out on molybdenum hexacarbonyl dissolved in supercritical CO2. The thermal ring closure reaction of the species Mo(CO)5L, where L is 2,2- bipyridine was found to proceed at rates comparable to those measured previously in liquid benzene or toluene. Much larger activation volumes were found for the reaction in supercritical CO2 than in liquid toluene.
Semiclassical Quantization Of A Nonintegrable System: Pushing The Fourier Method Into The Chaotic Regime, Karl Sohlberg, Randall B. Shirts
Semiclassical Quantization Of A Nonintegrable System: Pushing The Fourier Method Into The Chaotic Regime, Karl Sohlberg, Randall B. Shirts
Faculty Publications
Semiclassical Einstein–Brillouin–Keller (EBK) quantization of the nonintegrable Hénon–Heiles Hamiltonian succeeds using the Fourier transform method of Martens and Ezra. Two innovations are required for this success: (1) the use of tunneling corrected quantizing actions obtained from an approximate, one-dimensional Hamiltonian and (2) exploitation of intermediate-time approximate quasiperiodicity or "vague tori'' wherein the Fourier transform of chaotic motion over 10–100 vibrational periods allows the determination of frequencies and amplitudes which approximate motion during the time interval. Approximate tori, actions, and EBK energy levels are then straightforward. We use an interpolation method to smooth over small resonance zones that are not expected …
The Structure And Dynamics Of The Cs2 Molecular Ion, Karl Sohlberg, Chan Yibai
The Structure And Dynamics Of The Cs2 Molecular Ion, Karl Sohlberg, Chan Yibai
Faculty Publications
Several common elementary methods of computing molecular properties, prerequisite to molecular dynamics studies, are tested for their validity for CS+2. Judged sufficiently accurate, these methods are then used to aid in investigating the collisionally activated dissociation of CS+2 upon impact with xenon. Rice–Ramsperger–Kassel–Marcus (RRKM) unimolecular decay rate calculations are presented and compared to experimental studies employing collisional activation. RRKM theory is shown to reproduce the experimental results for collision energies near threshold. When corrected for vibrational anharmonicity, the RRKM calculation shows agreement with the experimental results over a slightly wider range of energies. A discussion is given on the applicability …
High-Temperature Battery Calorimeter, L. D. Hansen, R. H. Hart, D. M. Chen, H. F. Gibbard
High-Temperature Battery Calorimeter, L. D. Hansen, R. H. Hart, D. M. Chen, H. F. Gibbard
Faculty Publications
A battery calorimeter was built for the measurement of thermal energy generation of high-temperature lithium–aluminum/iron sulfide battery cells, which are under development for electric vehicle propulsion and other energy storage applications. The calorimeter was designed with a temperature range of 400˚–500˚C, a detection limit of 1 mW, and an upper limit of heat flow of 50 W. The results of measurements on 200-Ah LiAl/FeS cells were in excellent agreement with the predictions of thermodynamic calculations based on precise measurements of the total cell polarization and the temperature coefficient of the emf. Details of the construction and operation principles of this …
Heating-Effect Minimization In Dye Lasers, Kenneth Lee Matheson, James M. Thorne
Heating-Effect Minimization In Dye Lasers, Kenneth Lee Matheson, James M. Thorne
Faculty Publications
Optical pumping of dye lasers deposits heat nonuniformly in the active medium. Because the refractive index of a liquid or gas is a function of temperature, gradients are created which refract the laser beam. This effect is sometimes serious enough to quench laser action. In this paper, we evaluate the effects caused by optical pumping with a coaxial flashlamp and suggest ultraviolet absorbers and wavelength shifters as materials for minimizing the problem
An Emulsion Dye Laser, Kenneth Lee Matheson, James M. Thorne
An Emulsion Dye Laser, Kenneth Lee Matheson, James M. Thorne
Faculty Publications
A laser dye which is insoluble in water has been dissolved in hexane and emulsified in a water matrix. When pumped with a nitrogen laser, this mixture was observed to lase. The emulsion is superior to a simple hexane solution because the excellent thermo-optical properties of the water matrix help prevent refractive-index gradients from degrading laser performance. This is a useful characteristic for flash-pumped dye lasers, laser-pumped dye lasers, and liquid filters. Another type of solvent system, a critical solution, is also discussed. For certain dyes, a critical solution has even better thermo-optical properties because of its ability to absorb …
Intermolecular Potential Surfaces From Electron Gas Methods. Ii. Angle And Distance Dependence Of The A’ And A” Ar–No(X^2ii) Interactions, Glen C. Nielson, Gregory A. Parker, Russell T. Pack
Intermolecular Potential Surfaces From Electron Gas Methods. Ii. Angle And Distance Dependence Of The A’ And A” Ar–No(X^2ii) Interactions, Glen C. Nielson, Gregory A. Parker, Russell T. Pack
Faculty Publications
Angle dependent intermolecular potential energy surfaces for the two states (2A’ and 2A”) that arise from the interaction of ground (X^2II) state NO with Ar are calculated using the electron gas model to obtain the short range interactions. The average and difference of the two interaction energies are fit to analytic forms convenient for use in scattering calculations and joined smoothly onto the long range van der Waals potential previously determined. The results, which appear to be of useful accuracy, and the applicability of the electron gas model to such open shell–closed shell interactions are discussed.
Esr Study Of Free Radicals In Irradiated Single Crystals Of Potassium Hydroxylamine Disulfonate, B. J. Wilson, Robert W. Holmberg
Esr Study Of Free Radicals In Irradiated Single Crystals Of Potassium Hydroxylamine Disulfonate, B. J. Wilson, Robert W. Holmberg
Faculty Publications
Two free radicals formed when single crystals of potassium hydroxylamine disulfonate are irradiated with gamma rays at 77degrees K were studied by ESR. The ESR spectra result from a predominant center (radical A) exhibiting large 14N and 1H hyperfine splittings and from lesser amounts of Fremy's radical [O-dotN(SO3)2-2]. The g and hyperfine tensors of these radicals have been evaluated and are discussed. Radical A, whose identity remains in doubt, may be regarded as the precursor to Fremy's radical; on warming its lines decay and those of Fremy's radical are formed. Lines from radical A decrease in strength and those of …
Van Der Waals Interactions Of Ii-State Linear Molecules With Atoms. C6 For No(X 2Π) Interactions, Glen C. Nielson, Gregory A. Parker, Russell T. Pack
Van Der Waals Interactions Of Ii-State Linear Molecules With Atoms. C6 For No(X 2Π) Interactions, Glen C. Nielson, Gregory A. Parker, Russell T. Pack
Faculty Publications
Formulas are derived for the van der Waals Cn coefficients for the interaction of a diatomic molecule in a II electronic state with an S-state atom. Two triatomic states arise from the degenerate IIstate. The average of the two energies has the usual Legendre polynomial (PL) angular dependence, but the difference in energies of the two states is shown to have associated Legendre polynomial (PML with M=2) angular dependence. Procedures for including spin orbit coupling are included, and the extension to interactions of Delta- and Phi-state molecules is discussed. Values of the spherical part of the C6 coefficients for the …
Van Der Waals Interactions Of Carbon Monoxide, Gregory A. Parker, Russell T. Pack
Van Der Waals Interactions Of Carbon Monoxide, Gregory A. Parker, Russell T. Pack
Faculty Publications
Pade approximant methods and experimental frequency dependent polarizabilities are used to calculate reliable van der Waals C6 coefficients for the interaction of CO with He, Ne, Ar, Kr, Xe, H, Li, Na, K, Rb, Cs, H2, N2, O2, CO2, and CO. Error bounds are given for the C6 coefficients and for the CO oscillator strength sums.
Comment On ''Inelastic Scattering In Atom-Diatomic Molecule Collisions. I. Rotational Transitions In The Sudden Approximation'', Russell T. Pack
Comment On ''Inelastic Scattering In Atom-Diatomic Molecule Collisions. I. Rotational Transitions In The Sudden Approximation'', Russell T. Pack
Faculty Publications
It is argued that conflicting approximations in a recent paper [J. R. Stallcop, J. Chem. Phys. 61, 5085 (1974)] render the resulting theory invalid.
Close Coupling Test Of Classical And Semiclassical Cross Sections For Rotationally Inelastic Ar-N2 Collisions, Russell T. Pack
Close Coupling Test Of Classical And Semiclassical Cross Sections For Rotationally Inelastic Ar-N2 Collisions, Russell T. Pack
Faculty Publications
Accurate quantum mechanical close coupling (CC) integral cross sections are reported for rotationally inelastic Ar-N2 collisions at room temperature using an empirical intermolecular potential. These cross sections are used to test the infinite order sudden (IOS) approximation and the results of several methods [classical trajectories (CT), full sudden (SA), generalized phase shift (GPS), and classical limit generalized phase shift (CGPS)] as reported in the preceding paper by Pattengill. The IOS approximation works very well for cross sections involving low rotational states. The CT method works well for all the cross sections examined, justifying the popular belief that the rotational motion …
Erratum: On Improved Wkb (Uniform Asymptotic) Quantum Conditions, Dunham Corrections, The Langer Modification, And Rkr Potentials, Russell T. Pack
Erratum: On Improved Wkb (Uniform Asymptotic) Quantum Conditions, Dunham Corrections, The Langer Modification, And Rkr Potentials, Russell T. Pack
Faculty Publications
In Eqs. (28) and (29) p should be changed to t.
Rotationally Inelastic Molecular Scattering. Computational Tests Of Some Simple Solutions Of The Strong Coupling Problem, Thomas P. Tsien, Gregory A. Parker, Russell T. Pack
Rotationally Inelastic Molecular Scattering. Computational Tests Of Some Simple Solutions Of The Strong Coupling Problem, Thomas P. Tsien, Gregory A. Parker, Russell T. Pack
Faculty Publications
Partial cross sections (opacity functions) for rotational transitions in atom-diatom collisions are computed in the infinite-order sudden (IOS) approximation and compared with accurate close-coupling (CC) calculations. Agreement is good in the dominant coupling (small total angular momentum J) region. Simple methods for calculating integral inelastic cross sections are discussed, and it is found that accurate cross sections can often be computed very simply, even when large numbers of channels are coupled together, by using IOS or first-order sudden (FOS) approximations for small J and CC or exponential Born (EBDW) methods for large J.
On Improved Wkb (Uniform Asymptotic) Quantum Conditions, Dunham Corrections, The Langer Modification, And Rkr Potentials, Russell T. Pack
On Improved Wkb (Uniform Asymptotic) Quantum Conditions, Dunham Corrections, The Langer Modification, And Rkr Potentials, Russell T. Pack
Faculty Publications
An improvement to the WKB quantum condition for the rotation-vibration levels of diatomic molecules, known empirically to give RKR potentials of increased accuracy and to account for the Dunham correction Y00, is derived using uniform asymptotic methods. The role of the Langer transformation in this problem is also discussed.
On The Mechanism Of Low-Temperature Termolecular Atomic Recombination, Russell T. Pack, Richard L. Snow, Wesley D. Smith
On The Mechanism Of Low-Temperature Termolecular Atomic Recombination, Russell T. Pack, Richard L. Snow, Wesley D. Smith
Faculty Publications
A simple theory of gas-phase termolecular atomic recombination kinetics is presented which treats the bound-complex (BC) mechanism in a fashion which parallels the Roberts, Bernstein, and Curtiss resonance theory of the energy-transfer (ET) mechanism. The ET rate constant has a low temperature maximum, but the BC rate constant does not. The contributions of the two mechanisms to the low-temperature recombination of hydrogen atoms, with He, Ar, and H2 as third bodies, are estimated and compared. The presence (absence) of a low-temperature maximum in the observable total rate constant is determined by absence (presence) of bound vibrational levels of the hydrogen-third …
High-Pressure Phase Studies On Sodium–Potassium Alloys, D. Ray Anderson, J. Bevan Ott, Rex J. Goates, H. Tracy Hall
High-Pressure Phase Studies On Sodium–Potassium Alloys, D. Ray Anderson, J. Bevan Ott, Rex J. Goates, H. Tracy Hall
Faculty Publications
The solid–liquid phase diagrams were investigated to 60 kbar for elemental sodium, potassium, and various sodium–potassium alloys. The data for Na and K are in general agreement with those of earlier workers. In the alloy system the temperatures of both the peritectic and eutectic halts increase as the pressure increases, but with different slopes, so that the two invariant points merge at approximately 35 kbar. Above this pressure, two halts are again observed. One increases with increasing pressure, and the other decreases with increasing pressure up to 55 kbar, where it abruptly starts increasing again. Melting points for samples in …
Asymptotic Evaluation Of Wkb Matrix Elements. Ii. Use Of Langer's Uniform Asymptotic Wavefunctions, Wesley D. Smith, Russell T. Pack
Asymptotic Evaluation Of Wkb Matrix Elements. Ii. Use Of Langer's Uniform Asymptotic Wavefunctions, Wesley D. Smith, Russell T. Pack
Faculty Publications
An improvement in a previous procedure for the analytic asymptotic evaluation of integrals arising in the quantum-mechanical theory of inelastic molecular collisions is presented. The integrals are evaluated using Langer's uniform asymptotic wavefunctions and the higher-order saddle-point or steepest-descents method. It is found that the Langer functions give no better results than WKB functions, but the higher-order steepest-descents corrections produce a marked improvement. The result is a simple method for evaluating a large class of integrals with an error of 0.1%-2.1%.
Quasilattice Interpretation Of The Thermodynamic Properties Of Mixing Of Binary Alkali-Metal Systems, J. Bevan Ott, J. Rex Goates
Quasilattice Interpretation Of The Thermodynamic Properties Of Mixing Of Binary Alkali-Metal Systems, J. Bevan Ott, J. Rex Goates
Faculty Publications
Quasilattice theory was applied to heats of mixing in the six systems formed from the binary combinations of Na, K, Rb, and Cs. The alkali-metal systems are particularly well suited for a critical test of the quasi-crystalline assumption since the theoretical model for these systems is relatively simple and the thermodynamic data are fairly complex. Very good fits of the heat-of-mixing data were achieved by assuming that the larger atom in the binary system covered multiple sites on the quasilattice. The values of the empirically determined constants appear to fit the physical significance accorded to them by the quasilattice model. …
Expectation Values Of Simple Correlated Helium-Atom Wavefunctions, Thomas P. Tsien, Russell T. Pack
Expectation Values Of Simple Correlated Helium-Atom Wavefunctions, Thomas P. Tsien, Russell T. Pack
Faculty Publications
In this Note we present the results of a calculation of the expectation values of a number of one- and two electron properties of the ground-state helium atom using two very simple correlated wavefunctions.