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  • Articles  (30)
  • American Institute of Physics (AIP)  (20)
  • Cambridge University Press  (10)
  • 2005-2009
  • 2000-2004  (4)
  • 1995-1999  (17)
  • 1990-1994  (9)
  • Chemistry and Pharmacology  (20)
  • Linguistics and Literary Studies  (9)
  • Architecture, Civil Engineering, Surveying  (1)
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  • Articles  (30)
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  • 1
    Electronic Resource
    Electronic Resource
    A multiphoton polarization study of the Rydberg states of OCS in the 70 500–74 500 cm−1 energy region (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 6147-6153 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The polarization dependence of the (2+1) and (3+1) resonance enhanced multiphoton ionization of OCS have been investigated in the 70 500–74 500 cm−1 energy region. This region contains a complex system of bands arising from the excitation of the 4p Rydberg states. The symmetry of most of the observed bands have been unambiguously determined based on the intensity changes of the two and three photon resonant spectra using both linearly and circularly polarized light. These results generally confirm the assignments suggested in a previous study. New bands have also been observed and some new assignments are proposed. The vibrational frequencies ν1, ν2, and ν3 of the Rydberg states in that energy region are determined. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472474
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  • 2
    Electronic Resource
    Electronic Resource
    The 1550–1460 A(ring) region of CS2 (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 6130-6137 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The 1550–1460 A(ring) region of CS2 has been investigated by both (1+1′)+1 and (3+1) resonance enhanced multiphoton ionization and the spectra obtained compared to previous one photon and electron impact studies. The results of this study indicate that the main feature in this region is due to an optically allowed transition to either a 1Πu valence state or a 1Σ+u Rydberg-valence type state and that this state is strongly predissociated. There is also evidence of gerade valence states in this region but there is no evidence of gerade Rydberg states. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471278
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  • 3
    Electronic Resource
    Electronic Resource
    A two-color (1+1′)+1 multiphoton ionization study of CS2 in the 61 000–65 600 cm−1 energy region (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 4847-4854 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The (1+1′)+1 resonance enhanced multiphoton ionization (REMPI) spectrum of jet-cooled CS2 has been recorded in the 61 000–65 600 cm−1 excitation energy range. Four prominent band groups are observed that can be assigned to Δν2=−1 and Δν2=1 sequences of the two-photon electronically forbidden 4p 1,3Δu←X˜ 1Σ+g transitions. Weak bands to higher energy appear to be associated with the 310, 230 and 110210 bands and corresponding sequence bands. The results show that the upper states are not 3d Rydberg states as has been previously supposed, and are consistent with a recent reinvestigation of the corresponding (3+1) REMPI spectrum. Further experimental information is obtained on the anomalous vibrational band structure of transitions to the 3Δu state. The 201 and 212 bands of the 4p 1Πu←X˜ 1Σ+g transition are also observed, but are much weaker, suggesting that vibronic interactions are less important in this state compared to the 4p 1,3Δu states. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470620
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  • 4
    Electronic Resource
    Electronic Resource
    A study of some organic reactions using density functional theory (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 2063-2079 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Twelve organic reactions (six closed shell and six radical) were studied using semiempirical, traditional ab initio and density functional methodologies. Full geometry optimizations of all species, both minima and transition states, were performed, and calculated geometries and barrier heights compared with experimental data. Our results demonstrate that although currently available density functionals tend to underestimate barrier heights, especially for radical reactions—in some cases reactions with low barriers are predicted to be essentially barrier free—they provide a significant improvement over standard methods. The adiabatic connection method recently proposed by Becke [J. Chem. Phys. 98, 5648 (1993)], in which a portion of the exact Hartree–Fock exchange is mixed in to the density functional, looks very promising. © 1994 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468728
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  • 5
    Electronic Resource
    Electronic Resource
    First observation of the v=3 level of the B 1Σ+ Rydberg state of CO (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 3956-3961 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new diffuse vuv band of 12C16O at 92 800 cm−1 has been observed in absorption and assigned to the B–X(3–0) transition. The assignment is based on the excellent agreement found between the observed band and a calculated spectrum of the B–X(3–0) transition, where a previously optimized two channel close-coupling model of the B 1Σ+–D' 1Σ+ Rydberg–valence predissociation interaction has been used to calculate the B(v=3) state molecular constants, J dependent predissociation widths and the J dependent B–X(3–0) vibronic transition moments. The relative absorption cross-section for this transition has also been calculated. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468523
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  • 6
    Electronic Resource
    Electronic Resource
    The chemical potential in atomically inhomogeneous fluids in external force fields by computer simulation (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 4098-4102 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The accuracy and practicality of the Widom fictitious-particle insertion method for determining the chemical potential is tested for very inhomogeneous fluids in strong external potentials by a series of molecular dynamics computer simulations. The chemical potential determined in this way is found, as predicted, on an atomic scale to be independent of position in the fluid to a few percent even when the density varies by up to a factor 80. This severe test means that this method of determining chemical potential is established as reliable and accurate in any well-found computer simulation even when the system is very inhomogeneous.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467527
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  • 7
    Electronic Resource
    Electronic Resource
    A resonance enhanced multiphoton ionization study of the CS2 molecule: The 4p Rydberg states (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 2436-2444 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The resonance enhanced multiphoton ionization (REMPI) spectrum of jet-cooled CS2 has been recorded in the one-photon wavelength range 460–500 nm, corresponding to the three photon excitation energy range 60 000–65 000 cm−1. A previous assignment of one photon forbidden transitions in this region to 3d Rydberg states is shown to be incorrect and reassigned to the 4pπ 1,3Δu states. In fact all the observed states in this region can be assigned to 4p Rydberg states; the 4pσ 1,3Πu states at 62 768 and 62 083 cm−1, respectively, and the 4pπ 1,3Δu states at 64 214 and 63 698 cm−1, respectively. Another band at 64 374 cm−1 may be due to a three photon excitation to the 4pπ 1Σ+u Rydberg state. Our resolution is sufficient to resolve band shapes enabling symmetry assignments when coupled with their polarization behavior. The fact that the origin bands are not degraded and that Δν=0 sequence bands are strongly excited whereas Δν≠0 transitions are either absent or very weak implies that the upper states have a linear geometry similar to that of the ground state. A comparison of singlet–triplet splittings suggests the 4pπ Δu states have stronger Hund's case (c) character than the 4pσ Πu state. While CS+2 was generally the predominant ion formed, resonance ionization through the 1Δu←X 1Σ+g origin band led to an unusual predominance of S+ and CS+ ions. This is explained by multiphoton fragmentation of CS+2 via an accidental one-photon resonance from the X 2Π1/2 (v=0) ionic ground state. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469666
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  • 8
    Electronic Resource
    Electronic Resource
    Hyperfine and Zeeman quantum beats in the B 2Π1/2 state of NO (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 3968-3976 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Quantum beat signals have been observed in v=0, 1, 2, and 3 of the B 2Π1/2 state of NO for the first time and are used to carry out Doppler free spectroscopy in these levels. Beat signals are observed at zero magnetic field in all four vibrational levels between different hyperfine components for J=3/2 and J=5/2, and are analyzed to derive accurate hyperfine constants and quadrupole coupling parameters. Although from their magnetic tuning rates the beats between the different hyperfine levels can be assigned to particular F'↔F separations, the energy ordering of the F levels and the parity assignment remain to be determined. Independently of this exact assignment a small variation in the hyperfine parameters with vibrational state is observed which is irregular in v=3 indicating the presence of an interaction with another electronic state. When a small magnetic field is applied much more intense beat signals are observed which occur between the Zeeman split components of a single hyperfine level. The B 2Π1/2 state is nominally nonmagnetic in the Hund's case (a) limit and so the effective g values vary rapidly with J due to spin–orbit uncoupling. The relative intensities of these beat signals and their variation with both magnetic field and vibrational level is accurately predicted using the known spectroscopic constants and a fitted value of gr. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468525
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  • 9
    Electronic Resource
    Electronic Resource
    The effect of grid quality and weight derivatives in density functional calculations (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 8894-8902 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Full density functional geometry optimizations on hydrogen peroxide and heptane/dimethyl pentane using six different numerical grids are presented. The grids vary in quality and gradients are calculated (1) assuming a fixed grid and no weight derivatives, and (2) with full allowance for a "moving'' atom-centered grid and inclusion of the weight derivatives. The results clearly demonstrate that accurate energies and geometries can be obtained with around 3500 points per atom for medium-sized systems (up to say 30 atoms) without the necessity of including the weight derivatives. The latter only begin to influence the results for grids which are of insufficient quality to guarantee reliable values in any case.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468081
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  • 10
    Electronic Resource
    Electronic Resource
    Disorder induced enhancement of the third order optical nonlinearity in a conjugated polymer (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 2295-2301 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report on the relationship between material disorder and nonlinear optical response for a conjugated polymer. Inverse Raman scattering, the technique used here, is sensitive to the transition cross sections of both the purely electronic (Sv=01↔Sv=00) and vibronic (Sv=01↔Sv=10) transitions accessed, and both of these quantities are related to the extent of disorder in the polymer backbone. We have verified these morphology dependencies using crystalline and amorphous samples of the polydiacetylene poly(4BCMU). The magnitude of the nonlinear response per backbone repeat unit in the amorphous material is comparable to that of the crystalline form because of the large potential well displacement between the ground and excited electronic states characteristic of the disordered material. This increased potential well displacement compensates for the nonlinear response lost to the reduced macroscopic polymer alignment associated with the two-dimensionally isotropic spin cast film. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468717
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