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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical treatment of predissociation in the A 2Σ+, B 2Π, and C 2Σ+ states of HeH (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 4920-4923 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Theoretical calculations have been carried out on the predissociation of the A 2Σ+ state of HeH by radial coupling to the ground state, X 2Σ+, of the B 2Π state by rotational coupling to X 2Σ+, and of the C 2Σ+ state by radial coupling to A 2Σ+ and by rotational coupling to the B 2Π state. The results are in good agreement with experimental data regarding the predissociation of the A 2Σ+ and C 2Σ+ states, while they also predict significant predissociation of the positive rotational levels of the B 2Π state.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457709
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical calculations on electronic transitions for H3, including Rydberg and transition state spectra (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6850-6859 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: MRD-CI calculations have been carried out on the ground and excited electronic states of H3 for D3h, D∞h, C∞v, and C2v geometries. Dipole transition moments between the various electronic states have been also obtained at the different geometries calculated. The present work provides accurate theoretical information relevant to the transition state spectroscopy of H+H2 along a collinear path and also along a perpendicular path. In addition, the present work is the first all-electron configuration interaction treatment of the Rydberg states of H3, and the results are in excellent agreement with the observed spectra.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455359
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  • 3
    Electronic Resource
    Electronic Resource
    The Rydberg states of FH2 (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 7633-7637 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The ground and first few excited electronic states of FH2 have been calculated by the MRD-CI method, in an effort to make predictions on the Rydberg spectrum of this molecule. The results show that the excited Rydberg states, up to the 4p levels (in the united atom notation), are bound and have minima at geometries similar to that of the cation FH+2 except the first excited state, which is also found to be bound but with minimum energy at a considerably longer bond length. The most intense bound–bound transitions are predicted to occur from the 3d, 4p, and 4s states to the first excited state 1 2B2(3p).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454745
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  • 4
    Electronic Resource
    Electronic Resource
    Theoretical investigation involving electronic and vibrational calculations of the 2 2A1(3p)→1 2B2(3p) and the 3 2A1(4s)→1 2B2(3p) transitions in FH2 and FD2 (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6841-6849 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Theoretical calculations have been carried out on the X 2A1, 1 2B2(3p), 2 2A1(3p), and 3 2A1(4s) electronic states of FH2. Equilibrium geometries and rotational constants as well as the first few vibrational levels of the excited states have been calculated, in order to obtain theoretical information on the 2 2A1(3p)→1 2B2(3p) and the 3 2A1(4s)→1 2B2(3p) transitions in FH2, which might be relevant to the observed spectra at about 7500 and 8000 A(ring). The results show that the equilibrium geometry of the first excited state of FH2, 1 2B2(3p), is quite different from those of the other excited states. The estimated transition energies (ΔE0) in FH2 are 1.68 and 1.97 eV for the transitions 2 2A1(3p)→1 2B2(3p) and 3 2A1(4s)→1 2B2(3p), respectively, while in FD2 the corresponding quantities are 1.65 and 1.95 eV, respectively. A search for a minimum on the ground state surface of FH2, which has been carried out near two saddle point geometries, has not found one. Thus the present calculations do not find a metastable ground state species.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455358
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  • 5
    Electronic Resource
    Electronic Resource
    Electronic structure and lifetime of an excimer state of HeF (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 2906-2909 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Theoretical calculations have been carried out on the few lowest electronic states of HeF in an effort to identify a possible excimer state. The results show that the 2 2Σ+ state is bound with a minimum at 2.0 bohr. The calculated predissociation rates of the υ=0, N=1 level of the 2 2Σ+ state are lower by two orders of magnitude than the rate of the radiative transition 2 2Σ+, which has a vertical transition energy of 9.4 eV.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460708
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  • 6
    Electronic Resource
    Electronic Resource
    Potential energy surface for large-amplitude motion and vibrational spacings for FH+2 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 2440-2449 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Multireference configuration interaction calculations have been carried out on the ground electronic state of the fluoronium ion FH+2 . Both local (expansion about equilibrium geometry) and global (expansion about linear equidistant geometry) surface fits are obtained. The equilibrium geometry occurs at Re=1.812 35 bohr and (angle)HFH=112.30 deg. The proton affinity is 116.5 kcal/mol and the inversion barrier height is 19.25 kcal/mol. The surface is suitable for the study of large-amplitude motion, and we obtain vibrational energies up to 2 eV, which is well above the barrier height. For higher vibrational levels, we note the effect of the potential energy barrier on the vibrational spacing. The minimum in vibrational spacing for the bending progression is found to be in excellent agreement with the calculated barrier height.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458566
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  • 7
    Electronic Resource
    Electronic Resource
    Rydberg spectra of ArH. Bound–bound interactions, predissociation, and radiative lifetimes of the Rydberg states (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 194-200 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Bound–bound 2Σ+–2Σ+ and 2Σ+–2Π interactions and their effect on the rotational-vibrational levels of Rydberg states of ArH/ArD have been investigated. Strong interactions have been obtained for the B 2Π–C 2Σ+, D 2Σ+–E 2Π, and E 2Π–1 2Δ pairs of states in accord with recent experimental analyses of Rydberg spectra of ArD. Predissociation lifetimes of A 2Σ+, C 2Σ+, and D 2Σ+ as well as transition energies and radiative lifetimes for Rydberg states up to 4f have been also calculated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468169
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  • 8
    Electronic Resource
    Electronic Resource
    Quasidiabatic states for intramolecular charge transfer. Application to the protonation of NH3 (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 5870-5873 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have constructed ab initio adiabatic and quasidiabatic surfaces for the description of the protonation of NH3. For the diabatic states, we applied a recently developed method which is based on the propagation along the reaction coordinate, starting from the dissociation region, of the maximized nonorthonormal overlap between diabatic states calculated at successive geometries. In agreement with earlier calculations [Kaldor et al., J. Chem. Phys. 90, 6395 (1989)], it was found that the adiabatic surfaces cannot explain this charge-transfer process. On the contrary, a single diabatic potential curve correlates smoothly the ground state of NH+4 with the NH3+H+ limit.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467098
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  • 9
    Electronic Resource
    Electronic Resource
    Adiabatic and quasidiabatic 2Σ+ states of BeH (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 7623-7628 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An approach to the calculation of quasidiabatic states is presented and applied to the rather entangled spectrum of the first five BeH 2Σ+ excited states. The method of transformation from the adiabatic to the diabatic description employs a criterion of maximum nonorthonormal overlap between sequential diabatic states along the coordinate of interest, starting with the dissociation region as a reference point. The computational method is general and capable of separating out diabatic states from a set of adiabatic ones of mixed character, involving valence, Rydberg and ion-pair contributions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463482
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  • 10
    Electronic Resource
    Electronic Resource
    A method for the calculation of transition moments between electronic states of molecules using a different one-electron basis set for each state (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 399-406 
    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: A state-specific approach to the calculation of transition moments between molecular electronic states requires that the wavefunction for each state is expanded in its optimum one-electron basis and that nonorthonormal basis techniques are used for the calculation of the transition moment integrals. A method has been developed for carrying out such nonorthonormal basis calculations, based on the corresponding orbitals transformation and appropriately defined density matrices, which may be used with configuration interaction (CI) wavefunctions. Further improvements of the method have resulted in a decrease in the time required for the calculations and thus allow its application with moderately large CI expansions for each state. Nonorthonormal basis calculations on transition moments in H2O have been carried out using the above method. The results are in agreement with those of large MRD-CI calculations.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290314
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