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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 1902-1908 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate wave functions of the James–Coolidge type, which account for electron correlation, are used to calculate for H2 and D2 the dynamic second hyperpolarizabilities (γ) which mediate the nonlinear optical processes: dc Kerr, dc electric-field-induced second-harmonic generation and third-harmonic generation. Values are given for a range of frequencies (ω=0 to ω=0.05 a.u.) as well as for some common laser frequencies. The effects of vibration are explicitly considered. As well, values of the dynamic field-gradient polarizabilities B and C are found. The results are more accurate than those previously published.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 5489-5491 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate and explicitly electron-correlated wave functions have been used to calculate the dipole polarizability (α), second hyperpolarizability (γ), dipole–dipole–quadrupole (B), and quadrupole–quadrupole (C) polarizabilities of the helium isoelectronic series He,...,Ne8+. It is believed that our results, which in nearly all cases are new, are very accurate and should serve as a benchmark for future experiments and calculations.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 2051-2058 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using the frequency-dependent dipole polarizabilities calculated for the five lowest states 2 1S, 2 3P, 2 1P, 3 3S and 3 1S of Be and for the 2 2S and 2 2P states of Li, from our time-dependent gauge invariant method, estimates of C6 were obtained for all the first molecular states dissociations: 2 1S+2 1S, 2 1S+2 3P, 2 1S+2 1P and 2 3P+2 3P of Be–Be and 2 2S+2 1S, 2 2P+2 1S and 2 2P+2 3P of Li–Be. Some higher interactions between these states were also estimated: 2 1S+3 1S, 3 3S+2 3P, 2 1P+2 1P, 3 1S+2 1P, 3 3S+3 3S, 2 1P+2 3P, and 3 1S+3 1S for the homonuclear system, 2 2P+2 1P and 2 2S+2 3P for the heteronuclear one. Experimentally, only the (X 1Σg+) ground state, and the two first (A 1Πu and B 1Σu+) states, which dissociate in 2 1S+2 1S and 2 1S+2 1P channels respectively, are known for Be2. The long-range coefficients reported for almost all of the low-lying states are new. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 3658-3662 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Dynamic polarizabilities are calculated for Na in its 3s 2S, 3p 2P and 4s 2S states with a time-dependent gauge-invariant (TDGI) method. Coulombic long-range interactions are deduced for various states of Na2 and compared to previous calculated and experimental results. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 7060-7064 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A time-dependent gauge-invariant variational method (TDGI) has been used to calculate the length, mixed and velocity dipole polarizability of the lithium isoelectronic series LiI, BeII, BIII, and CIV in their ground (2 2S) and excited (2 2P and 3 2S) states. The results we have obtained are compared with previous experimental (LiI) and theoretical (LiI,BeII,BIII,CIV) data available in the literature. The variation of the polarizabilities versus imaginary frequencies have been investigated and figures displaying the behavior of the spherical components αLL′ of their polarizability are given. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 7246-7251 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Dynamic polarizabilities of Na and K in their first excited states are calculated with a time-dependent gauge-invariant (TDGI) method, using one-electron wave functions and pseudo-potentials. The values obtained for Na and K in the low-lying S and P states are compared to our previous all-electron results. Then, the dynamic polarizabilities of Na and K in their 3d 2D state are calculated in order to determine the long-range dispersion coefficients for the dissociative S+D states of Na2, K2, and NaK. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 86 (1993), S. 297-313 
    ISSN: 1432-2234
    Keywords: Morse theory ; Potential surfaces ; Magnesium clusters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The Morse inequalities linking the critical points of a potential function on the whole configuration space and its restrictions to either planar or linear configurations are derived from the Morse theory in its equivariant form. Brute potential functions arising from standard models of quantum chemistry need eventually morsification which can be achieved without altering the main chemical significances of the potential. Illustrative applications follow in the case of magnesium clusters.
    Type of Medium: Electronic Resource
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  • 8
    ISSN: 1432-2234
    Keywords: Hartree-Fock calculation ; Density matrix ; Dynamic structure factors
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The static structure factors of periodic systems have been deduced fromab initio Hartree-Fock calculations. Taking into account atomic thermal motions, dynamic structure factors at 298 K were then calculated by assuming that atomic displacements are independent and atomic orbitals follow nuclear movements. Three triperiodic systems have been studied: silicon, magnesium oxide and beryllium oxide.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Springer
    Journal of mathematical chemistry 22 (1997), S. 235-247 
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract The whole sets of critical points of analytical functions corresponding to the long‐range two‐body interaction between two, three and four dipole vectors set at the vertices of several polygons are determined using topology theorems. Betti numbers associated to the configuration spaces are first obtained, then stationary points are located via an analytical gradient method till the Morse inequalities are checked.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 18 (1997), S. 1253-1263 
    ISSN: 0192-8651
    Keywords: ab initio LCAO-SCF calculation ; Hartree-Fock (HF) and local density approximation (LDA) methods ; frequency-dependent dielectric constant ; parallel computation ; diamond and silicon semiconductors ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Valence and conduction bands of carbon silicon cubic systems are first obtained by a process called linear combination of atomic orbitals self-consistent field (LCAO-SCF), both at the Hartree-Fock (HF) and local density approximation (LDA) levels. Then, the crystalline orbitals are used in a sum-over-states (SOS) method to calculate the corresponding dielectric constants related to electronic polarizabilities. This method allows parallel computations with large granularity of the optical properties and leads to uncoupled HF and LDA results. © 1997 John Wiley & Sons, Inc.   J Comput Chem 18: 1253-1263, 1997
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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