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  • Engineering  (125)
  • Atomic, Molecular and Optical Physics  (69)
  • Wiley-Blackwell  (194)
  • American Chemical Society
  • Cambridge University Press
  • 1980-1984  (194)
  • 1940-1944
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  • Wiley-Blackwell  (194)
  • American Chemical Society
  • Cambridge University Press
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  • 11
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 619-629 
    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: Pair correlation in the ground state of the Li isoelectronic sequence is studied through four approximate wave functions which incorporate inter- and intrashell pair correlation. Of these functions, two possess symmetry appropriate to a three-electron system, while two do not. The functions are not variational functions in the usual sense. They are instead fixed linear combinations of products of orbitals and pair functions for the appropriate states of two-electron atoms. They are considered here as zero-order approximations to the exact wave functions, and the corresponding zero-order Hamiltonians are obtained. The simplest of these functions is improved by the introduction of a screening parameter for the “outer” electron. This latter function is found to be a satisfactory compromise between accuracy and simplicity and is proposed for study via higher-order perturbation theory.
    Additional Material: 2 Tab.
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  • 12
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1405-1413 
    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: Semiempirical MO calculations of the self-consistent charge and configuration (SCCC) method are reported for the acetonitrile-metal solvated species (CH3CN)xMn+, where M = Be2+ and Mg2+. Comparison of the delocalization energies for various chemical structures x = 1, 2, 3, 4, 6 leads to an expectation of a tetrahedral structure for the Be2+ species and an octahedral structure for the Mg2+ species. The electronic nature of the donor-acceptor interaction is also discussed.
    Additional Material: 8 Tab.
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  • 13
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 673-679 
    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: Making use of different information measures, the Pauli exclusion principle and the first Hund rule were found to be related to a trend toward acquiring a maximum information content of the atoms and molecules, and more generally, for any fermion system. The bosons conversely always have a minimum (zero) information content with respect to the permutation symmetry of their wave functions. Some new interpretations of the Pauli principle are presented.
    Additional Material: 1 Tab.
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  • 14
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 543-554 
    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: Infrared spectroscopy has been employed to study possible base pair interactions, in nonpolar media, between O6-methylguanine and uracil, cytosine and adenine; and between derivatives of N4-hydroxycytosine and adenine. The association constants of O6-methylguanine with uracil, cytosine, and adenine are well below 1M-1, whereas those for interaction of 1-methyl-N4-methoxycytosine and its 5-methyl derivative with adenine are identical, K = 14M-1. The significance of the latter finding is discussed in relation to the conformation of the exocyclic N4-methoxy group. Quantum chemical calculations, with the aid of the perturbation method, were carried out for the interaction of O6-methylguanine with uracil, cytosine, and adenine, to establish the most energetically favoured configurations for interactions of the free bases, and of the same base pairs in the B form of DNA. The role of the conformation of the exocyclic  - OCH3 group in O6-methylguanine is discussed. The relevance of both the experimental and theoretical results to mutagenesis by O6-methylguanine and N4-hydroxycytosine is examined.
    Additional Material: 4 Ill.
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  • 15
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1153-1175 
    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: Using the optimal wave functions obtained by means of the superposition of correlated configurations method, elaborated previously, static and dynamic polarizabilities and rigorous lower bounds to them have been calculated for the ground states of three-electron atoms in the lithium isoelectronic sequence (Li I-C IV). The results can be treated with considerable confidence, especially for higher members of the sequence. Furthermore, the calculated rigorous lower bounds for static polarizabilities enable us to rule out several theoretical and experimental values obtained previously. The results obtained by us are then employed to evaluate the leading unknown terms in the Z-1-type expansion for the polarizability, extending thereby our treatment to much higher members of the isoelectronic sequence.
    Additional Material: 4 Ill.
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  • 16
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 595-611 
    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 computational considerations involved in calculating ordinary and rotatory intensities and electronic excitation energies in the random phase approximation (RPA) are examined. We employ a localized orbital formulation in order to analyze the results in terms of local and charge-transfer excitations. Occupied orbitals are localized by the Foster-Boys procedure. The virtual space is transformed into a localized “valence” set that maximizes dipole strengths with the occupied counterparts, and a delocalized remainder. The two-electron integral transformation is performed with an efficient algorithm, based on Diercksen's, that generates only the particle-hole-type integrals required in the RPA. The lowest solutions of the RPA equations are obtained iteratively using a modification of the Davidson-Liu simultaneous vector expansion method. This allows the inclusion of the entire set of particle-hole states supported by a basis set of up to 102 orbitals. Calculations at this level give better excitation energies and intensities than SDCI methods, at substantial savings in computational effort. Comparative timings, computed results and analysis in terms of localized orbitals are given for planar and distorted ethylene using extended atomic orbital bases including diffuse functions. The results for planar ethylene are in excellent agreement with experiment.
    Additional Material: 7 Tab.
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  • 17
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 663-678 
    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: Nonlinear equations are important for the description of dissipative processes and soliton-related phenomena. One of the principal aims of the theory of symmetry breaking in quantum mechanics is to provide a systematic method for introducing interactions which reduce the symmetry of a system. Such a method is applied here to compute the general form of the symmetry-breaking interaction F(x,t, Ψ, Ψ*) for the time-dependent Schrödinger equation in one spatial dimension \documentclass{article}\pagestyle{empty}\begin{document}$$ \left[{\partial _{xx} + 2i\partial_t - 2g_2(t)x^2 - 2g_1(t)x - 2g_0 (t)} \right]\psi (x,t) = F(x,t,\psi,\psi *). $$\end{document} For F = 0, it has been shown that the Lie algebra of space-time invariances of this equation is S1 = s1 (2,IR)□w1, the Schrödinger algebra. Following the method of Boyer, Sharp, and Winternitz, all conjugacy classes of subalgebras of S1 are given. For each subalgebra, the most general form of the interaction term F(x,t, Ψ, ψ*) is constructed. The potential F then reduces the symmetry from S1 to the considered subalgebra. Furthermore, the one-dimensional subalgebras of S1 obtained above partition S1 into orbits of operators. To each orbit there corresponds a coordinate system in which the above equation separates variables. A partial resolution of the solutions of the above equation has been obtained by exploiting this relation. The algebraic approach to symmetry breaking yields a rich variety of interaction terms F, which appear to generalize the nonlinear Schrödinger-Langevin-Kostin equation for nonconservative systems and the so-called nonlinear Schrödinger equation. A criterion in terms of the existence or nonexistence of Bäcklund transformations is conjectured in order to distinguish between dissipative and soliton equations.
    Additional Material: 4 Tab.
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  • 18
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1695-1705 
    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 transition energy and geometry of the lowest excited (nπ*) singlet and triplet states of CO, CS, HNO, H2CO, HFCO, and F2CO molecules are calculated by CNDO/S and CNDO/2-VN-1 potential methods, and the results are compared with those of experimental and ab initio theoretical studies, wherever available. In the calculation of the vertical transition energy, the performance of the CNDO/S method is seen to be generally more satisfactory than that of the CNDO/2-VN-1 potential method, while the reverse is true for the excited-state geometry. The CNDO/S method as such fails to describe the geometry of the excited state, but a combined version (CNDO/S-2) of CNDO/S and CNDO/2, as well as the CNDO/2-VN-1 potential method is fairly successful in this regard.
    Additional Material: 1 Ill.
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  • 19
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1915-1922 
    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: We examine the short-range behavior of the spherically averaged Hartree-Fock exchange charge density by performing a simple Taylor expansion. On the basis of this expansion, a theoretical model is constructed that generates gradient correction terms to the local density approximation for the exchange energy of an inhomogeneous electron gas. In particular, we derive the Xαβ exchange energy functional and a theoretical value for the parameter β. Our value for β agrees well with previous empirical estimates, and with empirical calculations in the present work.
    Additional Material: 1 Tab.
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  • 20
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 73-86 
    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
    Additional Material: 4 Ill.
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