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  • 1
    Electronic Resource
    Electronic Resource
    A fast scan submillimeter spectroscopic technique (1997)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 68 (1997), S. 1675-1683 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: A new fast scan submillimeter spectroscopic technique (FASSST) has been developed which uses a voltage tunable backward wave oscillator (BWO) as a primary source of radiation, but which uses fast scan (∼105 Doppler limited resolution elements/s) and optical calibration methods rather than the more traditional phase or frequency lock techniques. Among its attributes are (1) absolute frequency calibration to ∼1/10 of a Doppler limited gaseous absorption linewidth (〈0.1 MHz, 0.000 003 cm−1), (2) high sensitivity, and (3) the ability to measure many thousands of lines/s. Key elements which make this system possible include the excellent short term spectral purity of the broadly (∼100 GHz) tunable BWO; a very low noise, rapidly scannable high voltage power supply; fast data acquisition; and software capable of automated calibration and spectral line measurement. In addition to the unique spectroscopic power of the FASSST system, its implementation is simple enough that it has the prospect of impacting a wide range of scientific problems. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1147970
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  • 2
    Electronic Resource
    Electronic Resource
    Ion-molecule chemistry of HnC3O+, C3O2+, and C3O+ (1993)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 97 (1993), S. 13673-13676 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100153a041
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  • 3
    Electronic Resource
    Electronic Resource
    A Microwave Study and Centrifugal Distortion Analysis of the Pyrrole-CO Complex (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 4551-4563 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100068a013
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  • 4
    Electronic Resource
    Electronic Resource
    Learning to interpolate molecular potential energy surfaces with confidence: A Bayesian approach (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 816-826 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A modified form of Shepard interpolation of ab initio molecular potential energy surfaces is presented. This approach yields significant improvement in accuracy over previous related schemes. Here each Taylor expansion used in the interpolation formula is assigned a confidence volume which controls the relative weight assigned to that expansion. The parameters determining this confidence volume are derived automatically from a simple Bayesian analysis of the interpolation data. As the iterative scheme expands the data set, the confidence volumes are also iteratively refined. The potential energy surfaces for nine reactions are used to illustrate the accuracy obtained. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479368
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  • 5
    Electronic Resource
    Electronic Resource
    Ab initio potential energy surface for the reactions between H2O and H (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 10162-10172 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Interpolated ab initio potential energy surfaces which describe abstraction and exchange reactions in collisions of hydrogen and water are reported. The electronic structure calculations are performed at the QCISD(T) level of theory, with an additivity approximation. A sufficiently large basis set is required to describe the Rydberg character of the electronic state for molecular configurations which are important for the exchange process. Classical and quantum dynamics calculations on the surfaces are presented. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481657
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  • 6
    Electronic Resource
    Electronic Resource
    Potential energy surfaces and dynamics for the reactions between C(3P) and H3+(1A1′) (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 2424-2433 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio MCSCF/6−31G** adiabatic potential energy surfaces have been determined for both the ground and first excited states of triplet CH3+. Classical trajectory studies of the collision of C(3P) with H3+(1A1′) on both surfaces yield an overall rate coefficient of 2.1×10−9 cm3 s−1 for the formation of CH+ (3Π)+H2 at 10 K, in good agreement with earlier work. A rate coefficient of 4.9×10−11 cm3 s−1 at 10 K has been determined for the previously unknown reaction which produces CH2+(2A1)+H. The properties of the reaction products are examined and the accuracy of the potential energy surfaces is investigated.© 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475655
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  • 7
    Electronic Resource
    Electronic Resource
    Interpolated potential energy surface and reaction dynamics for O(3P)+H3+(1A1′) and OH+(3Σ−)+H2(1Σg+) (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 6322-6332 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An ab initio potential energy surface for the triplet state of OH3+ has been constructed at the MP2/6-311G(2d,p) level of theory. Classical simulations of the title collisions have been carried out to evaluate the rate coefficients for three reactions, including H3++O→H2O++H. Examination of the singlet-triplet energy gap across the triplet surface has shown no evidence for significant surface crossing effects on the dynamics. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479937
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  • 8
    Electronic Resource
    Electronic Resource
    Interpolated potential energy surface and dynamics for the reactions between N(4S) and H3+(1A1′) (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 9728-9736 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An ab initio potential energy surface for the quartet electronic state of NH3+ has been constructed at the MP2/6-31G(d,p) level of theory. The accuracy of this surface has been verified by comparison with high levels of theory. Classical simulations of the collision of N(4S) and H3+(1A1′) showed no reaction to form NH2++H at thermal energies. The possibility of reaction via surface hopping to the doublet electronic state has been investigated by calculation of the quartet–doublet energy gap at the MRCI/6-311+G(2df,p) level of theory. No evidence of surface crossing could be found for configurations accessible at thermal energies. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477643
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  • 9
    Electronic Resource
    Electronic Resource
    Capture rates for collisions of C (3Pj) and Ge (1S0) with unsaturated hydrocarbons (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 10342-10354 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have calculated the capture rate coefficients for collisions of C (3Pj) and Ge (1S0) with unsaturated hydrocarbons and compared them with the experiments of Husain and co-workers [Clary, Haider, Husain, and Kabir, Astrophys. J. 422, 416 (1994); Husain, Ioannou, and Kabir, Z. Phys. Chemie 203, 213 (1998)]. Our findings indicate (i) that all nine electronic surfaces for the C (3P) reactions must contribute to the observed reaction rate coefficients, (ii) a central multipole approach is inappropriate for calculating the capture rate coefficients involving the larger hydrocarbons, (iii) the trends observed in the measured rate coefficients for the Ge and C reactions can simply be understood in terms of the physical size of the hydrocarbons, and (iv) the electrostatic interaction plays a significant role in the determination of capture rate coefficients for reactions involving C (3P) and highly polar species as well as acetylene. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1371957
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  • 10
    Electronic Resource
    Electronic Resource
    Interpolated potential-energy surface and reaction dynamics for BH++H2 (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 10711-10716 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An ab initio potential-energy surface for the ground doublet state of BH3+ has been constructed at the QCISD(T)/6-311G(d,p) level of theory. Classical simulations of the collision between BH+ and H2(D2) and isotopic analogs show that the deep BH3+ well gives rise to substantial "scrambling" of the hydrogen and deuterium atoms leading to BHD++D, BD++HD, and BD2++H products. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1377602
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