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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.
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.
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.
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.
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.
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).
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.
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.
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.
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.
The results from a semiclassical calculation of the thermal rate coefficient for the radiative association process H(n = 2) + H(n = 1) - H2 + hv are presented (n is the principal quantum number of the separated hydrogen atoms). The relative importance of this reaction in various environments is briefly discussed. Models of the early universe around the epoch of recombination and protostellar winds have been calculated which include the excited atom process. Not surprisingly, it is shown that the excited atom process will not be important in the general interstellar medium, except possibly in environments where the amount of Ly-alpha photon trapping is large. Examples may be the material surrounding quasars, active galactic nuclei, and bright H II regions. The most likely application of this process might be within rapidly evolving systems where a large transient n = 2 population of neutral hydrogen could result in a burst of molecular hydrogen formation.
This paper reports a theoretical study of the dependence of the E 1Sigma(+)g v(E) = 0, J-X 1Sigma(+)g, v(X),J transitions in H2, HD, and D2 on the initial vibrational and rotational quantum numbers v(X) and J. The results demonstrate the concerted nature of two-photon transitions. The magnitude of the two-photon transition moment increases with v(X) between 0 and 2, then decreases rapidly at higher v(X). The J dependence of the two-photon transition moment is most strongly affected by the changes in vibrational wave functions caused by centrifugal distortion of the vibrational potential. It is shown that the J variation can be used as a probe of resonant tunneling in the double-well potential of the E,F state.
The kinetic molecular diameters of rotationally and vibrationally excited diatomic molecules and molecular ions are derived as functions of the rotational and vibrational quantum numbers of the molecules. Typical molecular diameters are studied in two cases: in low-temperature gas, where the molecular diameter is independent of the degree of rotational-vibrational excitation of the molecules, and in high-temperature gas, where the molecular diameter depends on the degree of rotational-vibrational excitation of the molecules. The rotational-vibrational excitation of molecules is shown to have a meaningful effect on the collisional properties of gases. The effect is stronger in gases of weakly-bound molecules.
Measurements are reported on a grating-tuned CO2 laser, containing an isotropic mixture of O-16C-12O-16, O-16C-12O-18, and O-18C-12O-18. The P6 and R14 lines of O-16C-12O-16 were found to have anomalously high intensities. These anomalies are produced by the near coincidence of the transition frequencies in two distinct isotopes, permitting them to act as a single indistinguishable population. These two lines can be used to identify the rotational quantum numbers in the P and R branch spectra, thereby permitting absolute wavelength calibration to be achieved.
Lorentz self-broadening coefficients have been determined for 355 spectral lines belonging to five different infrared vibration-rotation bands of O3 in the spectral region from 4.8 to 17 microns. Six ozone absorption spectra, recorded at room temperature using a Fourier transform spectrometer, were analyzed. The half-width values were obtained through a nonlinear least-squares spectral fitting procedure. The results are compared with previous measurements, and the vibration of the half-widths with vibrational and rotational quantum numbers is examined.
The radiative line widths of the Landau levels in a superstrong magnetic field are calculated and simple analytic expressions and fits are given for these which are valid over a wide range of the principal quantum number and the magnetic field strength. If QED corrections are not taken into account, all levels but the first are doubly degenerate, corresponding to the two possible spin projections. However, the interaction with the QED vacuum removes this degeneracy, leading to an energy splitting of each level which exceeds the radiative linewidth for low Landau levels if the magnetic field is not too large (B is less than approximately 10 exp 13 G). Estimations are presented of the splitting in various limits as a function of field strength and Landau number. The possibility of observing this splitting in accreting X-ray pulsars and in gamma-ray bursters is discussed.
The limits are analyzed on deviation of the lepton and quark weak-couplings from their standard model values in a general class of models where the known fermions are allowed to mix with new heavy particles with exotic SU(2) x U(1) quantum number assignments (left-handed singlets or right-handed doublets). These mixings appear in many extensions of the electroweak theory such as models with mirror fermions, E(sub 6) models, etc. The results update previous analyses and improve considerably the existing bounds.
Infrared heterodyne spectroscopy has been used for the first time to measure the widths and shifts of CO rovibrational spectra perturbed by H2 and He. A spectral resolution of 20 MHz was achieved. The CO-He line-broadening measurements were accurate enough to distinguish between two proposed intermolecular potential models of this system. Also, a measured increase in the broadening coefficient as a function of rotational quantum number j was observed for CO-He at temperatures of 80 K. This is not easy to explain in the context of so-called 'sudden approximations' which have been used to interpret pressure broadening data for this system.