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  • 1
    Electronic Resource
    Electronic Resource
    On the Role of Conical Intersections of Two Potential Energy Surfaces of the Same Symmetry in Photodissociation. 2. CH3SCH3 .fwdarw. CH3S + CH3 (1994)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 116 (1994), S. 11444-11448 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00104a025
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  • 2
    Electronic Resource
    Electronic Resource
    The predissociation mechanism of the B˜ 2A′ state of HCO via the conical intersection with the X˜ 2A′ state (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 8789-8793 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We use large-scale multiconfiguration self-consistent field/configuration interaction calculations to characterize the predissociation mechanism of the B˜ 2A′ state of HCO through conical intersection with the X˜ 2A′ ground state. We locate two regions of intersection: the first represents a highly bent HCO that is 8 kcal/mol energetically lower than the B˜ state minimum, with a barrier height of 26 kcal/mol. Energy points on the B˜ 2A′ potential surface connecting these extrema were also calculated. This region emphatically illustrates the feasibility of a nonradiative decay mechanism consistent with latest experimental findings of purely vibronic coupling mechanism. The second region of intersection represents a confluence of three linear 2Σ+–2Π states crossings, 53 kcal/mol below the B˜ state minimum. A barrier about 21 kcal/mol above the B˜ state equilibrium structure is located and assigned to the entrance channel of H–CO(3Π). © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481533
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  • 3
    Electronic Resource
    Electronic Resource
    Nonadiabatic perturbations and fine structure splittings in the 1,2 3Πg states of B2: An analysis based on adiabatic and rigorous diabatic states (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 8204-8211 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonadiabatic effects and fine structure splittings in the 1,2 3Πg states of B2 were studied. Adiabatic electronic wave functions Ψa(J 3Πg) were computed at the multireference configuration interaction level. The interstate derivative couplings 〈Ψa(1 3Πg)||(d/dR)Ψa(2 3Πg)〉 were computed and used to construct "rigorous'' diabatic electronic states. The spin–orbit interactions responsible for the fine structure splitting in the 1,2 3Πg states were determined, as were the 1,2 3Πg∼1 1Πg spin–orbit interactions. These electronic structure data were used to determine the vibrational structure of the 1,2 3Πg states in both coupled adiabatic and coupled diabatic states bases. As a result of an avoided crossing of the 1,2 3Πg states the fine structure splitting constants exhibit a marked geometry dependence. The fine structure splitting constants for the (1 3Πg, v=0–4) levels were found to be −4.2(−4.4), −3.7, −2.8, −1.8, and −0.83 cm−1, respectively. The (1 3Πg, v=0) value is in good agreement with a recent experimental determination given parenthetically. While the diabatic basis provides illuminating qualitative insights into the electronic structure of the states in question the adiabatic basis is preferred computationally.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466815
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  • 4
    Electronic Resource
    Electronic Resource
    Ab initio characterization of the low-lying vibrations of HCO (DCO) in the B˜ 2A′ state (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 7664-7672 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report a force field for HCO in the B˜ 2A′ electronic state, based on ab initio electronic energies obtained using state-averaged multiconfiguration-self-consistent field/configuration interaction wave functions. The force field is used in rigorous calculations of 27 excited vibrational states of HCO and DCO, which are compared with experiment. A detailed analysis of the fundamentals of HCO and DCO suggests a reassignment of the experimental fundamentals of DCO is necessary. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470289
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  • 5
    Electronic Resource
    Electronic Resource
    Avoided surface crossings and nonadiabatic effects in the electronic quenching reaction lithium(2P) + hydrogen chloride .fwdarw. lithium chloride + hydrogen atom(2S) (1993)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 97 (1993), S. 4989-4995 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100121a022
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  • 6
    Electronic Resource
    Electronic Resource
    On the perturbation of the B˜ 2A' state of HCO by the 1 4A‘ and 1 4A' states: Surfaces of intersection and spin–orbit interactions (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 473-480 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The excited B˜ 2A' state of HCO is studied using multiconfiguration self-consistent field/configuration interaction wave functions of 300 000 to 1 400 000 terms. Equilibrium structures for the X˜ 2A', B˜ 2A', 1 4A‘, and 1 4A' states are determined as is the X˜ 2A'–B˜ 2A' electronic transition dipole moment. This dipole transition moment vector is found to make an angle of ∼+34° with the inertial a axis of the B˜ 2A' state. The possibility of spin–orbit induced perturbation of the low-lying vibrational levels of the B˜ 2A' state attributable to the 1 4A‘ or 1 4A' states is considered. The minimum energy points on the surface of intersection of the B˜ 2A' and 1 4A‘ states, denoted MECP(B˜ 2A'–1 4A‘), and of the B˜ 2A' and 1 4A' states, denoted MECP(B˜ 2A'–1 4A'), are determined. MECP(B˜ 2A'–1 4A‘) is located very close to the 1 4A‘ equilibrium structure and is only ∼1500 cm−1 above the B˜ 2A' minimum. At MECP(B˜ 2A'–1 4A‘) the parallel and perpendicular components of the B˜ 2A'∼1 4A‘ spin–orbit coupling, based on the microscopic Breit–Pauli operator, are approximately 50 and 4 cm−1, respectively. No barrier was found separating the B˜ 2A' equilibrium structure and MECP(B˜ 2A'–4A‘). MECP(B˜ 2A'–1 4A') is close to the 1 4A' minimum and is placed ∼2400 cm−1 above the minimum of the B˜ 2A' state. However, the B˜ 2A'∼1 4A' spin–orbit interaction, a perpendicular interaction, is only ∼1 cm−1. Additional points on the B˜ 2A'–1 4A‘ surface of intersection and the corresponding B˜ 2A'∼1 4A‘ spin–orbit interactions are determined.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466962
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  • 7
    Electronic Resource
    Electronic Resource
    On the intersection of two potential energy surfaces of the same symmetry. Systematic characterization using a Lagrange multiplier constrained procedure (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 5251-5256 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Two nonrelativistic Born–Oppenheimer potential energy surfaces of the same space-spin symmetry may intersect on a surface of dimension N−2, where N is the number of internal nuclear degrees of freedom. Characterization of this entire surface can be quite costly. An algorithm, employing multiconfiguration self-consistent-field (MCSCF)/configuration interaction(CI) wave functions and analytic gradient techniques, is presented that avoids the determination of the full N−2 dimensional surface, while directly locating portions of the crossing surface that are energetically important. The algorithm determines extrema of the Lagrangian function LIJ(R,ξ,λ) = EI(R) + ξ1[EI(R) − EJ(R)] + ξ2HIJ(R)/2+ ∑Mk=1λkCk(R), where Ck(R) is any geometric equality constraint such as RKL2−αKL2=0, or RKL2−RMN2=0, RKL=||RK−RL|| and the ξ and λ are Lagrange multipliers. The efficacy of this algorithm is demonstrated using a MCSCF/first order CI description of 1,22A' states of HCO.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465993
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  • 8
    Electronic Resource
    Electronic Resource
    A theoretical treatment of thea 3Σ1+ →X1Σ0++ spin-forbidden dipole-allowed radiative transition in NO+ (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 6562-6566 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The radiative lifetime of the spin-forbidden dipole-allowed transition a 3Σ1+ →X1Σ0++is determined using ab initio electronic structure techniques. This transition acquires intensity as a result of the spin–orbit induced perturbations, a 3Σ+1∼1Π1 and X1Σ0++∼3Π0+ where the notation is meant to imply that the a 3Σ+1 and X1Σ0++ states are perturbed by all the states of the indicated symmetry in a given configuration state function (CSF) space. A near degeneracy of the A 1Π and a 3Σ+ potential energy curves necessitates the use of quasidegenerate perturbation theory when treating the a 3Σ+1∼1Π1 interaction. The nonrelativistic (zeroth order CI), and relativistic (first order perturbed), wave functions are expanded in CSF spaces of dimension 0.5–1.4×106. To our knowledge, this represents the first treatment of the spin–orbit interaction within the full microscopic Breit–Pauli approximation in a CSF space of greater than 1 million CSFs. The radiative lifetimes (τv) of the transitions (a 3Σ+,v)→X 1Σ+ were found to be τv=455, 467, 478, 488, 495 ms for v=0, 1, 2, 3, 4, respectively. These results are in good agreement with the experimental determination of Kuo et al. [J. Chem. Phys. 92, 4849 (1990)] who found τ=530(+300,−100) ms. The results of this treatment are compared with those of a single perturber model in which the a 3Σ+→X 1Σ+ transition is attributed exclusively to the a 3Σ+∼A 1Π perturbation. This model is shown to be only qualitatively correct.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461526
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  • 9
    Electronic Resource
    Electronic Resource
    DESIGN AND SYNTHESIS OF ENERGETIC MATERIALS1 (2001)
    Palo Alto, Calif. : Annual Reviews
    Annual Review of Materials Research 31 (2001), S. 291-321 
    Details
    ISSN: 1531-7331
    Source: Annual Reviews Electronic Back Volume Collection 1932-2001ff
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract Energetic materials are chemical compounds or mixtures that store significant quantities of energy. In this review, we explore recent approaches to property prediction and new material synthesis. We show how the successful design of new energetic materials with tailored properties is becoming a practical reality.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1146/annurev.matsci.31.1.291
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  • 10
    Electronic Resource
    Electronic Resource
    The fragmentation of SH(A2Σ+): Ab initio calculations of spin-orbit and coriolis interactions (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 577-584 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic structure aspects of the fragmentation of the A2Σ+ state of SH via the predissociation and photodissociation processes, SH(A2Σ+, v, N, F1/F2) → S(3PJ) + H(2S) and SH(X2Π, v, N, e/f) → SH(A2Σ+, v, N, F1/F2) → S(3PJ) + H(2S) are considered by ab initio configuration interaction (CI) calculations. All the relevant interstates A2Σ+, X2Π, 14Σ-, 12Σ-, and 14Π spin-orbit induced matrix elements, treated within the full microscopic Breit-Pauli approximation, and Coriolis (electronic orbital angular momentum) couplings are determined based on wavefunctions comprised of 680000-860000 configuration state functions. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560861
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