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NASA NTRS2002

Theoretical Study of Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine

Geometrical structures and energetic properties for different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest singlet excited state potential energy surfaces are studied. Four tautomeric forms are considered, and their energetic order is found to be different on the ground and the excited state potential energy surfaces. Minimum energy reaction paths are obtained for hydrogen atom transfer (tautomerization) reactions in the ground and the lowest excited electronic states. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic states, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. This tautomerization process should become possible in the presence of water or other polar solvent molecules and should play an important role in the photochemistry of adenine.

Salter, Latasha M.↗
NASA NTRS2002

Calculation of Scattering Amplitude Without Partial Analysis: Inclusion of Exchange - II

There was a method for calculating the whole scattering amplitude, f(Omega(sub k)), directly. The idea was to calculate the complete wave function Psi numerically, and use it in an integral expression for f, which can be reduced to a 2 dimensional quadrature. The original application was for e-H scattering without exchange. There the Schrodinger reduces a 2-d partial differential equation (pde), which was solved using the finite element method (FEM). Here we extend the method to the exchange approximation. The S.E. can be reduced to a pair of coupled pde's, which are again solved by the FEM. The formal expression for f(Omega(sub k)) consists two integrals, f+/- = f(sub d) +/- f(sub e); f(sub d) is formally the same integral as the no-exchange f. We have also succeeded in reducing f(sub e) to a 2-d integral. Results will be presented at the meeting.

Temkin, Aaron↗
NASA NTRS2002

Effect of Electronic Excitation on Hydrogen Atom Transfer (Tautomerization) Reactions for the DNA Base Adenine

Geometrical structures and energetic properties for four different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest single excited state potential energy surface are studied. The energetic order of the tautomers on the ground state potential surface is 9H less than 7H less than 3H less than 1H, while on the excited state surface this order is found to be different: 3H less than 1H less than 9H less than 7H. Minimum energy reaction paths are obtained for hydrogen atom transfer (9 yields 3 tautomerization) reactions in the ground and the lowest excited electronic state. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic state, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. The barrier for this reaction in the excited state may become very low in the presence of water or other polar solvent molecules, and therefore such tautomerization reaction may play an important role in the solution phase photochemistry of adenine.

Chaban, Galina M.↗
NASA NTRS2002

Theoretical Study of Decomposition Pathways for HArF and HKrF

To provide theoretical insights into the stability and dynamics of the new rare gas compounds HArF and HKrF, reaction paths for decomposition processes HRgF to Rg + HF and HRgF to H + Rg + F (Rg = Ar, Kr) are calculated using ab initio electronic structure methods. The bending channels, HRgF to Rg + HF, are described by single-configurational MP2 and CCSD(T) electronic structure methods, while the linear decomposition paths, HRgF to H + Rg + F, require the use of multi-configurational wave functions that include dynamic correlation and are size extensive. HArF and HKrF molecules are found to be energetically stable with respect to atomic dissociation products (H + Rg + F) and separated by substantial energy barriers from Rg + HF products, which ensure their kinetic stability. The results are compatible with experimental data on these systems.

Chaban, Galina M.↗
NASA NTRS2003

Mass Polarization Effect in He-like Ions: First and Second Order

In a paper with a similar title Yamanaka has calculated the mass polarization effect (to first order in mu/M for several low-lying states of the two-electron atoms and ions with atomic number Z from 2 to 10. Here we improve the previous results by using Hylleraas variational wave functions with up to 560 terms and extend the calculation to include some additional states and the Z=1ground state. In addition, we compute the second-order effect using the method of pseudostate summation. In one appendix another method of computation is discussed and used as a check, while the energies of the Z=1 ions are presented and discussed in a second appendix.

Bhatia, A. K.↗
NASA NTRS2003

Theoretical Studies of Chemical Reactions following Electronic Excitation

The use of multi-configurational wave functions is demonstrated for several processes: tautomerization reactions in the ground and excited states of the DNA base adenine, dissociation of glycine molecule after electronic excitation, and decomposition/deformation of novel rare gas molecules HRgF. These processes involve bond brealung/formation and require multi-configurational approaches that include dynamic correlation.

Chaban, Galina M.↗
NASA NTRS1996

An ab initio benchmark study of the H + CO --> HCO reaction

The H + CO --> HCO reaction has been characterized with correlation consistent basis sets at five levels of theory in order to benchmark the sensitivities of the barrier height and reaction ergicity to the one-electron and n-electron expansions of the electronic wave function. Single and multireference methods are compared and contrasted. The coupled cluster method RCCSD(T) was found to be in very good agreement with Davidson-corrected internally-contracted multireference configuration interaction (MRCI+Q). Second-order Moller-Plesset perturbation theory (MP2) was also employed. The estimated complete basis set (CBS) limits for the barrier height (in kcal/mol) for the five methods, including harmonic zero-point energy corrections, are MP2, 4.66; RCCSD, 4.78; RCCSD(T), 4.15; MRCI, 5.10; and MRCI+Q, 4.07. Similarly, the estimated CBS limits for the ergicity of the reaction are: MP2, -17.99; RCCSD, -13.34; RCCSD(T), -13.79; MRCI, -11.46; and MRCI+Q, -13.70. Additional basis set explorations for the RCCSD(T) method demonstrate that aug-cc-pVTZ sets, even with some functions removed, are sufficient to reproduce the CBS limits to within 0.1-0.3 kcal/mol.

NASA Discipline Exobiology↗
NASA NTRS1992

Multiple-scattering effects in quasielastic alpha-4He scattering

A multiple-scattering series for describing the quasielastic peak in nucleus-nucleus collisions is derived using the high-energy optical model. The effects of multiple knockout of target nucleons and internal excitation of the projectile are studied and found to be important for large energy loss and momentum transfers in inclusive alpha-4He scattering at 7 GeV/c. An approximate evaluation of higher-order inelastic collision terms is considered for forward-peaked wave functions and is demonstrated to be accurate.

NASA Discipline Radiation Health↗
NASA NTRS1986

Quantum mechanical signature in exclusive coherent pion production

We calculate the coherent production of pions from subthreshold to relativistic energies in heavy-ion collisions using a quantum, microscopic, many-body model. For the first time, in this approach, we use harmonic oscillator wave functions to describe shell-model information. The theoretical quantum mechanical results obtained for the pion spectra represent an important improvement over our previous microscopic, many-body calculations.

NASA Discipline Radiation Health↗
NASA NTRS2003

Quantum Sensing and Communications Being Developed for Nanotechnology

An interdisciplinary quantum communications and sensing research effort has been underway at the NASA Glenn Research Center since the summer of 2000. Researchers in the Communications Technology, Instrumentation and Controls, and Propulsion and Turbomachinery Divisions have been working together to study and develop techniques that use the principle of quantum entanglement (QE). This work is supported principally by the Nanotechnology Base R&T program at Glenn. As applied to communications and sensing, QE is an emerging technology that holds promise as a new and innovative way to communicate faster and farther, and to sense, measure, and image environmental properties in ways that are not possible with existing technology. Quantum entangled photons are "inseparable" as described by a wave function formalism. For two entangled photons, the term "inseparable" means that one cannot describe one photon without completely describing the other. This inseparability gives rise to what appears as "spooky," or nonintuitive, behavior because of the quantum nature of the process. For example, two entangled photons of lower energy can be created simultaneously from a single photon of higher energy in a process called spontaneous parametric down-conversion. Our research is focused on the use of polarization-entangled photons generated by passing a high-energy (blue) photon through a nonlinear beta barium borate crystal to generate two red photons that have orthogonal, but entangled, polarization states. Although the actual polarization state of any one photon is not known until it is measured, the act of measuring the polarization of one photon completely determines the polarization state of its twin because of entanglement. This unique relationship between the photons provides extra information about the system. For example, entanglement makes it easy to distinguish entangled photons from other photons impinging on a detector. For many other applications, ranging from quantum computation and information to quantum sensing, the entanglement property is critical.

Nguyen, Quang-Viet↗
NASA NTRS2005

Analysis of Quantum Information Test-Bed by Parametric Down-Converted Photons Interference Measurement

Quantum optical experiments require all the components involved to be extremely stable relative to each other. The stability can be "measured" by using an interferometric experiment. A pair of coherent photons produced by parametric down-conversion could be chosen to be orthogonally polarized initially. By rotating the polarization of one of the wave packets, they can be recombined at a beam splitter such that interference will occur. Theoretically, the interference will create four terms in the wave function. Two terms with both photons going to the same detector, and two terms will have the photons each going to different detectors. However, the latter will cancel each other out, thus no photons will arrive at the two detectors simultaneously under ideal conditions. The stability Of the test-bed can then be inferred by the dependence of coincidence count on the rotation angle.

To, Wing H.↗
NASA NTRS1996

Heat Capacity of Superfluid (sup 4)He in the Presence of a Heat Current Near T

The thermodynamic theory of superfluid helium in the presence of a heat current is presented. We show that there is a thermodynamic relation between the heat capacity and the expression ps(W), which describes the depression of the superfluid density with the counterflow velocity W. Using this relation we show that the heat capacity of superfluid super4He in the presence of a heat current diverges at a depressed lambda transition temperature, suggesting the possibility of a new second order phase transition where the superfluid wave function is not the order parameter.

superfluid helium thermodynamic↗
NASA NTRS2006

Cross Sections for Electron Impact Excitation of Astrophysically Abundant Atoms and Ions

Electron collisional excitation rates and transition probabilities are important for computing electron temperatures and densities, ionization equilibria, and for deriving elemental abundances from emission lines formed in the collisional and photoionized astrophysical plasmas. Accurate representation of target wave functions that properly account for the important correlation and relaxation effects and inclusion of coupling effects including coupling to the continuum are essential components of a reliable collision calculation. Non-orthogonal orbitals technique in multiconfiguration Hartree-Fock approach is used to calculate oscillator strengths and transition probabilities. The effect of coupling to the continuum spectrum is included through the use of pseudostates which are chosen to account for most of the dipole polarizabilities of target states. The B-spline basis is used in the R-matrix approach to calculate electron excitation collision strengths and rates. Results for oscillator strengths and electron excitation collision strengths for transitions in N I, O I, O II, O IV, S X and Fe XIV have been produced

Tayal, S. S.↗
NASA NTRS2006

Formation of Triplet Positron-helium Bound State by Stripping of Positronium Atoms in Collision with Ground State Helium

Formation of triplet positron-helium bound state by stripping of positronium atoms in collision with ground state helium JOSEPH DI RlENZI, College of Notre Dame of Maryland, RICHARD J. DRACHMAN, NASA/Goddard Space Flight Center - The system consisting of a positron and a helium atom in the triplet state e(+)He(S-3)(sup e) was conjectured long ago to be stable [1]. Its stability has recently been established rigorously [2], and the values of the energies of dissociation into the ground states of Ps and He(+) have also been reported [3] and [4]. We have evaluated the cross-section for this system formed by radiative attachment of a positron in triplet He state and found it to be small [5]. The mechanism of production suggested here should result in a larger cross-section (of atomic size) which we are determining using the Born approximation with simplified initial and final wave functions.

Drachman, Richard J.↗
NASA NTRS2003

Electron Collisional Excitation Rates for OI USING the B-Spline R-Matrix Approach

The B-spline R-matrix approach has been used to calculate electron collisional excitation strengths and rates for transitions between the 3P, 1D, and 1S states of ground configuration and from these states to the states of the excited 2s(sup 2)2p(sup 3)ns (n = 3-5), 2s(sup 2)2p(sup 3)np (n = 3-4), 2s(sup 2)2p(sup 3)nd (n = 3-4), 2s(sup 2)2p(sup 3)4f, and 2s2p(sup 5) configurations. The nonorthogonal orbitals are used for an accurate description of both the target wave functions and the R-matrix basis functions. The thermally averaged collision strengths are obtained from the collision strengths by integrating over a Maxwellian velocity distribution of electron energies, and these are tabulated over a temperature range from 1000 to 60,000 K. The parametric functions of scaled energy have also been obtained to represent collision strengths over a wide energy range or thermally averaged collision strengths at any desired temperature.

Zatsarinny, O.↗
NASA NTRS2006

New Accurate Oscillator Strengths and Electron Excitation Collision Strengths for N1

The nonorthogonal orbitals technique in a multiconfiguration Hartree-Fock approach is used to calculate oscillator strengths and transition probabilities of N(I) lines. The relativistic effects are allowed by means of Breit-Pauli operators. The length and velocity forms of oscillator strengths show good agreement for most transitions. The B-spline R-matrix with pseudostates approach has been used to calculate electron excitation collision strengths and rates. The nonorthogonal orbitals are used for an accurate description of both target wave functions and the R-matrix basis functions. The 24 spectroscopic bound and autoionizing states together with 15 pseudostates are included in the close-coupling expansion. The collision strengths for transitions between fine-structure levels are calculated by transforming the LS-coupled K-matrices to K-matrices in an intermediate coupling scheme. Thermally averaged collision strengths have been determined by integrating collision strength over a Maxwellian distribution of electron energies over a temperature range suitable for the modeling of astrophysical plasmas. The oscillator strengths and thermally averaged collision strengths are presented for transitions between the fine-structure levels of the 2s(sup 2)p(sup 3) (sup 4)S(sup 0), (sup 2)D(sup 0), (sup 2)P(sup 0), 2s2p(sup 4) (sup 4)P, 2s(sup 2)2p(sup 2)3s (sup 4)P, and (sup 2)P terms and from these levels to the levels of the 2s(sup 2)2p(sup 2)3p (sup 2)S(sup 0), (sup 4)D(sup 0), (sup 4)P(sup 0), (sup 4)S(sup 0), (sup 2)D(sup 0), (sup 2)P(sup 0),2s(sup 2)2p(sup 2)3s(sup 2)D, 2s(sup 2)2p(sup 2)4s(sup 4)P, (sup 2)P, 2s(sup 2)2p(sup 2)3d(sup 2)P, (sup 4)F,(sup 2)F,(sup 4)P, (sup 4)D, and (sup 2)D terms. Thermally averaged collision strengths are tabulated over a temperature range from 500 to 50,000 K.

Tayal, S. S.↗
NASA NTRS2004

Accurate Cross Sections for Excitation of Resonance Transitions in Atomic Oxygen

Electron collision excitation cross sections for the resonance 2p(sup)4 (sup 3)P-2p(sup 3)3s (sup 3)S(sup 0), 2p(sup 4) (sup 3)P-2p(sup 3)3d (sup 3)D(sup 0), 2p4 (sup 3)P-2p(sup 3)3s (sup 3)D(sup 0), 2p(sup 4) (sup 3)P-2p(sup 3)3s (sup 3)P(sup 0) and 2p(sup 4) (sup 3)P-2s2p(sup 5) (sup 3)P(sup 0) transitions have been calculated by using the R matrix with a pseudostates approach for incident electron energies from near threshold to 100 eV. The excitation of these transition sgives rise to strong atomic oxygen emission features at 1304, 1027, 989, 878, and 792 Angstrom in the spectra of several planetary atmospheres. We included 22 spectroscopic bound and autoionizing states and 30 pseudostates in the close-coupling expansion. The target wave functions are chosen to properly account for the important correlation and relaxation effects. The effect of coupling to the continuum is included through the use of pseudostates. The contribution of the ionization continuum is significant for resonance transitions. Measured absolute direct excitation cross sections of 0 I are reported by experimental groups from the Jet Propulsion Laboratory and Johns Hopkins University. Good agreement is noted for the 2p(sup)4 (sup 3)P-2p(sup 3)3s (sup 3)S(sup 0) transition (lambda 1304 Ang) with measured cross sections from both groups that agree well with each other. There is disagreement between experiments for other transitions. Our results support the measured cross sections from the Johns Hopkins University for the 2p(sup 4) (sup 3)P-2p(sup 3)3d (sup 3)D(sup 0) and 2p4 (sup 3)P-2p(sup 3)3s (sup 3)D(sup 0) transitions, while for the 2p4 (sup 3)P-2p(sup 3)3s (sup 3)D(sup 0) transition the agreement is switched to the measured cross sections from the Jet Propulsion Laboratory.

Tayal, S. S.↗
NASA NTRS2004

Accurate Calculation of Oscillator Strengths for CI II Lines Using Non-orthogonal Wavefunctions

Non-orthogonal orbitals technique in the multiconfiguration Hartree-Fock approach is used to calculate oscillator strengths and transition probabilities for allowed and intercombination lines in Cl II. The relativistic corrections are included through the Breit-Pauli Hamiltonian. The Cl II wave functions show strong term dependence. The non-orthogonal orbitals are used to describe the term dependence of radial functions. Large sets of spectroscopic and correlation functions are chosen to describe adequately strong interactions in the 3s(sup 2)3p(sup 3)nl (sup 3)Po, (sup 1)Po and (sup 3)Do Rydberg series and to properly account for the important correlation and relaxation effects. The length and velocity forms of oscillator strength show good agreement for most transitions. The calculated radiative lifetime for the 3s3p(sup 5) (sup 3)Po state is in good agreement with experiment.

Tayal, S. S.↗