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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Recombination-line intensities for hydrogenic ions. I - Case B calculations for H I and He II

Assuming Case B of Baker and Menzel (1938), the relative intensities of H I and He II recombination lines are determined for a larger range of temperature and density than previously considered and with the upper principle quantum number up to 50 and the lower number up to 29. Full collisional effects are included, and new collision strengths for the n = 1, 2, and 3 states of He(+) are presented. Case B theory is found to be invalidated for collisional excitation of the n = 3 levels from both n = 1 and n = 2 states under certain conditions which depend upon electron density and the Lyman-alpha escape probability, and the regimes of temperature and density for which Case B is valid are also considered.

Hummer, D. G.↗
NASA NTRS1987

Electron impact excitation cross section studies of methane and acetylene

The 40-200-nm emission features of electron-impact-excited CH4 and C2H2 are investigated experimentally using the crossed-beam apparatus and VUV calibration techniques described by Ajello et al. (1982 and 1985). The results are presented in extensive tables and graphs and characterized in detail. All of the features are attributed to the atomic dissociation fragments C I, C II, and H, and the long lifetimes and high kinetic energies of the excited H fragments are shown to truncate the H Lyman series near principal quantum number n = 10.

Pang, K. D.↗
NASA NTRS1987

On the bond distance in methane

The equilibrium bond distance in methane was optimized using coupled-pair functional and contracted CI wave functions, and a Gaussian basis that includes g-type functions on carbon and d-type functions on hydrogen. The resulting bond distance, when corrected for core-valence correlation effects, agrees with the experimental value of 2.052 a(0) to within the experimental uncertainty of 0.002 a(0). The main source of error in the best previous studies, which showed discrepancies with experiment of 0.007 a(0) is shown to be basis set incompleteness. In particular, it is important that the basis set be close to saturation, at least for the lower angular quantum numbers.

Bowen-Jenkins, Philippa↗
NASA NTRS1987

Vibration-rotational intensities for the X 1Sigma(+) state of A1H and A1D

In the present calculation of vibrational-rotational line strengths for the ground electronic state of A1H and A1D, the vibrational and rotational quantum numbers used are respectively in the Delta-v zero-5 range for v-prime between zero and 15, and J-prime-J of + or - 1 for J-prime in the zero-50 range. The transition matrix elements were obtained on the basis of the Meyer and Rosmus (1975) ab initio dipole-moment function, together with the numerical vibrational-rotational energy function.

Tipping, R. H.↗
NASA NTRS1988

The laboratory millimeter- and submillimeter-wave spectrum of CH3OD

The millimeter-wave and submillimeter-wave spectrum of CH3OD, a deuterated isotope of methanol known to be present in the interstellar medium, has been studied in the laboratory. Like all isotopes of methanol, CH3OD possesses a complex dense spectrum because of the phenomenon of internal rotation, sometimes referred to as torsional motion. Approximately 300 lines in the frequency range 130-700 GHz have been assigned. These lines involve transitions between rotational states with rotational quantum number J of not greater than 9 in both the A and the E substates of the lowest torsional state (v sub t = 0). The present data and previous data at lower frequencies (longer wavelengths) have been combined and analyzed by a procedure called the 'internal axis method'. The analysis yields spectral constants for CH3OD which, in turn, have been used to predict the frequencies of a number of other transitions of this species not measured in the laboratory.

Anderson, Todd↗
NASA NTRS1988

On the bond distance in methane

The equilibrium bond distance in methane has been optimized using coupled-pair functional and contracted CI wave functions, and a Gaussian basis that includes g-type functions on carbon and d-type functions on hydrogen. The resulting bond distance, when corrected for core-valance correlation effects, agrees with the experimental value of 2.052 a(0) to within the experimental uncertainty of 0.002 a(0). The main source of error in the best previous studies, which showed discrepancies with experiment of 0.007 a(0) is shown to be basis set incompleteness. In particular, it is important that the basis set be close to saturation, at least for the lower angular quantum numbers.

Bowen-Jenkins, Philippa↗
NASA NTRS1988

Theoretical study of the nitrogen atom hyperfine coupling constant

The nitrogen-atom isotropic hyperfine coupling constant A(iso) is studied as a function of improvements in both the one-particle and n-particle basis sets. The study underscores the importance of diffuse basis functions. For example, the (9s 5p) primitive set of Huzinaga (1965) augmented with an even-tempered diffuse s function yields values for A(iso) that are virtually identical to an energy-optimized (23s 12p) even-tempered set. The A(iso) constant is found to converge relatively quickly with increasing l quantum numbers: d, f, and g functions are estimated to contribute 2.5 + or - 0.2, 0.4 + or - 0.1, and 0.05 + or - 0.05 MHz, respectively. Full CI calibration calculations indicate that very high levels of correlation treatment are required for quantitative results. In addition, a strong coupling is observed between the one-particle and n-particle requirements. The best result, 10.4 MHz, is in excellent agreement with the accurate experimental value of 10.4509 MHz.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1989

Solution of multi-center molecular integrals of Slater-type orbitals

The troublesome multi-center molecular integrals of Slater-type orbitals (STO) in molecular physics calculations can be evaluated by using the Fourier transform and proper coupling of the two center exchange integrals. A numerical integration procedure is then readily rendered to the final expression in which the integrand consists of well known special functions of arguments containing the geometrical arrangement of the nuclear centers and the exponents of the atomic orbitals. A practical procedure was devised for the calculation of a general multi-center molecular integrals coupling arbitrary Slater-type orbitals. Symmetry relations and asymptotic conditions are discussed. Explicit expressions of three-center one-electron nuclear-attraction integrals and four-center two-electron repulsion integrals for STO of principal quantum number n=2 are listed. A few numerical results are given for the purpose of comparison.

Tai, H.↗
NASA NTRS1988

Asymptotic screened hydrogenic radial integrals

The usefulness of the screened hydrogenic model for the transitions of the helium sequence is studied. The screened hydrogenic radial dipole integral for discrete-discrete transitions from the initial state to the final state is asymptotically expanded to the lowest order such that the final quantum number n approaches infinity. The analytical expression obtained is in terms of confluent hypergeometric functions.

Olsgaard, D. A.↗
NASA NTRS1989

Body frame close coupling wave packet approach to gas phase atom-rigid rotor inelastic collisions

The close coupling wave packet (CCWP) method is formulated in a body-fixed representation for atom-rigid rotor inelastic scattering. For J greater than j-max (where J is the total angular momentum and j is the rotational quantum number), the computational cost of propagating the coupled channel wave packets in the body frame is shown to scale approximately as N exp 3/2, where N is the total number of channels. For large numbers of channels, this will be much more efficient than the space frame CCWP method previously developed which scales approximately as N-squared under the same conditions.

Sun, Y.↗
NASA NTRS1989

Analytically reduced form of multicenter integrals from Gaussian transforms

The four-dimensional Fourier-Feynman transformations previously used in analytically reducing the general class of integrals containing multicenter products of 1s hydrogenic orbitals, Coulomb or Yukawa potentials, and plane waves, are replaced by the one-dimensional Gaussian transformation. This reduces the previously required double-diagonalization of the quadratic form of the multicenter integrals to only one diagonalization, yielding a simpler reduced form of the integral. The present work also extends the result to include all s states and pairs of states with l not equal to zero summed over the m quantum number.

Straton, Jack C.↗
NASA NTRS1989

Screened hydrogenic radial integrals

The screened hydrogenic radial integral for discrete-discrete and discrete-continuum transitions is expressed in forms suitable for obtaining closed-form expressions for specific transitions. Two effective-charge parameters, for the initial state and for the final state, are retained in these formulas. As examples, explicit expressions for a few transitions are derived, and a method for obtaining a series for a discrete-discrete radial integral, suitable for large final-state principal quantum numbers, is indicated.

Khandelwal, G. S.↗
NASA NTRS1989

Measurements of argon broadened Lorentz width and pressure-induced line shift coefficients in the nu4 band of (C-12)H4

Room temperature argon broadened halfwidth and pressure-induced line shift coefficients have been determined for 118 transitions in the nu4 band of (C-12)H4 from analysis of high resolution laboratory absorption spectra recorded with the McMath Fourier transform spectrometer operated on Kitt Peak by the National Solar Observatory. Transitions up to J-double-prime = 12 have been measured using a nonlinear least-squares spectral fitting procedure. The variation of the measured halfwidth coefficients with symmetry type and rotational quantum number is very similar to that measured previously for N2 and air broadening, but the absolute values of the argon broadening coefficients are all smaller. On average, the ratio of the argon broadened halfwidth coefficient to the corresponding N2 broadened halfwidth coefficient is 0.877 + or - 0.017 (2 Sigma). More than 95 percent of the pressure-induced shifts are negative with values ranging from -0.0081 to +0.0055/cm atm. The pressure shifts in argon are nearly equal to corresponding values measured previously in N2 and air.

Rinsland, Curtis P.↗
NASA NTRS1989

Spectral shifts of methane lines in collisions with hydrogen, helium, nitrogen, and argon

Pressure-induced shifts of rotational-vibrational lines in CH4 have been measured at very high spectral resolution in the R-branch of the 3nu(3) overtone. The colliding gases were H2, He, N2, and Ar. Results are presented as functions of rotational and tetrahedral quantum numbers. Mean values (in 0.001/cm per torr) for the R0-R6 multiplets are -0.01109 (CH4-H2), +0.00547 (opposite sense) (CH4-He), -0.01990 (CH4-N2), and -0.02126 (CH4-Ar).

Fox, Kenneth↗
NASA NTRS1989

High-resolution near-infrared spectroscopy of water dimer

High-resolution near-infrared spectra are reported for all of the O-H stretch vibrational bands of the water dimer. The four O-H vibrations are characterized as essentially independent proton-donor or proton-acceptor motions. In addition to the rotational and vibrational information contained in these spectra, details are obtained concerning the internal tunneling dynamics in both the ground and excited vibrational states. These results show that, for tunneling motions which involve the interchange of the proton donor and acceptor molecules, the associated frequencies decrease substantially due to vibrational excitation. The predissociation lifetimes for the various states of the dimer are determined from linewidth measurements. These results clearly show that the predissociation dynamics is strongly dependent on the tunneling states, as well as the Ka quantum number, indicating that the internal tunneling dynamics plays an important role in determining the dissociation rate in this complex.

Huang, Z. S.↗
NASA NTRS1989

Ab initio studies of dissociative recombination

Quantum chemical calculations of the dissociative recombination of O2(+) and N2(+) are reported. An approach for calculating autoionization widths from high-principal-quantum-number Rydberg states is summarized, and an example is presented for the lowest dissociative state of O2. For O2(+), the 1Sigma(+)u state is the sole source of O(1S) from the lowest 10 vibrational levels of the ion. Rate coefficients for generating O(1S) and O(1D) at ionospheric temperatures are reported.

Guberman, Steven L.↗
NASA NTRS1990

The millimeter- and submillimeter-wave spectrum of (C-13)H3OH revisited

A total of 245 previously unobserved millimeter- and submillimeter-wave transitions of (C-13)H3OH for J not above 10 were assigned on the basis of measurements with a spectrometer which uses 40-60 GHz klystrons as fundamental radiation sources. These transitions were combined with the previously assigned 596 transitions and were analyzed using a modified internal-axis-method model which treats the symmetric (A) and degenerate (E) substates separately. As a result of the expansion of the (C-13)H3OH data set to cover the same range as the data set of a previous (C-12)H3OH analysis by Anderson et al. (1990), rigid criteria of self-consistency could be applied for the selection and the value of the constants between the isotopic species. The spectral constants obtained were used to make accurate predictions of 562 additional transitions of (C-13)H3OH for v(t) = 0, 1, 2 and rotational quantum number J equal to or less than 12.

Anderson, Todd↗
NASA NTRS1990

Time-dependent treatment of scattering. II - Novel integral equation approach to quantum wave packets

The novel wave-packet propagation scheme presented is based on the time-dependent form of the Lippman-Schwinger integral equation and does not require extensive matrix inversions, thereby facilitating application to systems in which some degrees of freedom express the potential in a basis expansion. The matrix to be inverted is a function of the kinetic energy operator, and is accordingly diagonal in a Bessel function basis set. Transition amplitudes for various orbital angular momentum quantum numbers are obtainable via either Fourier transform of the amplitude density from the time to the energy domain, or the direct analysis of the scattered wave packet.

Sharafeddin, Omar A.↗