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  • 2000-2004
  • 1990-1994
  • 1970-1974  (136)
  • 1970  (136)
  • Ultrastructure  (72)
  • Computational Chemistry and Molecular Modeling  (64)
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Material
Years
  • 2000-2004
  • 1990-1994
  • 1970-1974  (136)
Year
Keywords
  • 101
    Electronic Resource
    Electronic Resource
    Brackets to the eigenvalues of the Schrödinger equation, part 1. Tridiagonal matrices (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 257-270 
    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 problem of upper and lower bounds to the first few eigenvalues of a very large or infinite tridiagonal matrix H is studied. Those eigenvalues of a comparison-matrix Mn which are lower than a characteristic limit, together with the corresponding eigenvalues of the variational matrix Hn are shown to bracket exact eigenvalues of H. Mn differs from Hn only in the last off-diagonal element and is easily obtained from H. Sufficient conditions for lower bounds are based on a low estimate of the characteristic limit. For increasing dimensions n, the lower bounds approach the exact eigenvalues from below. As a numerical illustration, brackets to the known eigenvalues of the harmonic oscillator with a linear perturbation are calculated.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040304
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  • 102
    Electronic Resource
    Electronic Resource
    Optimum hybrid orbitals in localized orbitals (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 271-287 
    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: Using the criterion for maximizing the projection of localized bond orbitals onto the space spanned by the occupied MO's, a method for constructing hybrid orbitals of a molecule is described. For illustration purposes the method is applied to single-determinant closed shell wave functions, calculated by means of ab initio and semiempirical procedures, for the molecules of methane, acetylene, ethylene, ethane, propylene, butadiene, ammonia and hydrogen cyanide. The predictions of hybridization are briefly discussed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040305
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  • 103
    Electronic Resource
    Electronic Resource
    Theoretical calculations on σ-systems, part 1: Ethers and chloro-substituted ethers (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 347-353 
    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 charge on each atom of some ethers and chloro-substituted ethers, their dipole moments and the quadrupole coupling constants of the chloroethers have been calculated with the method suggested by Del Re. There appears to be an intimate connection between the charge density on the oxygen atoms and the capacity of forming hydrogen bond.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040402
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  • 104
    Electronic Resource
    Electronic Resource
    A minimum principle for molecular systems allowing the use of discontinuous wave functions (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 5-20 
    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: In this paper the minimum principle proposed for atomic systems by Hall, Hyslop and Rees [1] is generalized to molecules. It is shown that this generalization retains the advantage of admitting the use of a larger class of trial wave functions, for example those with discontinuities, than is possible in the usual minimum energy principle. The further advantage that the upper bounds obtained by this treatment are always at least as good as those of the Rayleigh-Ritz method is also preserved.The theory is applied to the H2+ ion, potential energy curves are obtained for various “cut-off” wave functions, and the equilibrium internuclear distance is calculated. The optimization of the “cut-off” region so that the upper bound is minimized is also discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040103
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  • 105
    Electronic Resource
    Electronic Resource
    Fifth-rank molecular polarization tensors (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 413-425 
    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: Fifth-rank molecular polarization tensors are discussed in terms of their tensor group which includes both the spatial symmetry and the permutation symmetry of the suffixes. This latter may be described by certain four-dimensional point groups, which in the nontotally symmetric cases may be projected into three-dimensional space. The study leads to a determination of the number of independent components of these tensors and a discussion of the types of phenomena which they may be expected to produce.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040407
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  • 106
    Electronic Resource
    Electronic Resource
    Transition probability and oscillator strength by perturbation theory: 1s3p 1,3P-1s3d 1,3D Transition in helium isoelectronic sequence (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 541-543 
    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
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040509
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  • 107
    Electronic Resource
    Electronic Resource
    Critical point, singularities and extrapolations in the helium iso-electronic sequenceSponsored in part by the United States Air Force Office of Scientific Research under Grant No. USAF OSR-70-1886 and in part by the Swedish Natural Sciences Research Council. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 571-578 
    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 Z-expansion of two-electron systems is analyzed with the Padé technique with emphasis on establishing analytical properties of the function E(Z) formally associated with the power series expansion. The concept of critical point in this connection is stressed. For this sequence it occurs at Zc = 0.911246 with E(Zc) = -0.415184. The structure of E(Z) for Z 〈 Zc is investigated.The use of Padé approximants to extrapolate values of electron affinities is emphasized.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040604
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  • 108
    Electronic Resource
    Electronic Resource
    A perturbed generalized eigenvalue equation for the helium atom (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 613-623 
    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 Schrödinger equation for helium is written as a generalized eigenvalue equation and this is solved perturbatively for the ground state. The zero order equation is taken to be that of a “six-dimensional hydrogen atom” since, in generalized eigenvalue form, this has a discrete spectrum. Although the zero-order wave function is very poor and gives only 86% of the energy the perturbation procedure is able to improve this to 99% through third-order.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040608
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  • 109
    Electronic Resource
    Electronic Resource
    Methods for correlating molecules and some optimized valence configuration results on the diatomic molecules Li2, Be2, B2 C2, N2, F2; BN, BeO, LiF, HeNe; CO and BF (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 633-635 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040611
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  • 110
    Electronic Resource
    Electronic Resource
    Hartree-Fock MO-LCAO equations with charge-dependent atomic integrals (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 289-295 
    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 Hartree-Fock equations are derived in the MO-LCAO approximation for the case when the integrals (except overlap integrals) over the atomic orbitals are charge-dependent. It is shown that inclusion of the overlap matrix in the iterative procedure gives equations which are too complicated for the simple model under consideration. The approach is applied to the VESCF method in the PPP scheme.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040306
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  • 111
    Electronic Resource
    Electronic Resource
    Ab initioUHF calculations on the vinyl radical (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 337-339 
    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
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040310
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  • 112
    Electronic Resource
    Electronic Resource
    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040401
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  • 113
    Electronic Resource
    Electronic Resource
    A multi-configuration LCAO-MO study for complex unsaturated molecules. I. General theory and its application to the benzene anionThe material in this paper is taken from a thesis submitted by M. Nakayama in partial fulfilment of the requirements for the doctor's degree at Tokyo Kyoiku University. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 21-42 
    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 multi-configuration LCAO-MO approach using a π-bond order-bond length linear relation is introduced to predict the geometrical structures for the electronic ground and excited states of unsaturated hydrocarbons. The procedure is designed to include configuration interaction in each iterative computation where the π-electron approximation is employed under the Pariser-Parr type semi-empirical treatment.The π-bond order-bond length relation is determined as rpq = 1.523 - 0.193Ppq, when the bond lengths of ethylene, benzene and naphthalene are used and the groundstate functions including the singly and doubly excited configurations are taken into account to obtain the bond orders Ppq.The iterative calculation is applied to the ground state and the two lowest excited states of the benzene anion in both D6h and D2h molecular geometries. The geometrical structures and the π-electron energies are computed for the ground and excited states of the anion; for the latter, two types of configuration species are used. It is found that the first lowest excited state is not subjected to the Jahn-Teller effect and the calculated excited state energies do not agree with the observed values (c. 1.0 ∼ 2.5 eV higher than the observed values). The latter point is discussed in detail. It is also found that the resultant ground state energy depression due to configuration mixing is not very large and the two types of configuration species used give different CI effects on the energy levels of the two lowest excited states of the anion.Finally, the stabilization energy due to the Jahn-Teller distortion is estimated for the ground state of the anion.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040104
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  • 114
    Electronic Resource
    Electronic Resource
    Inter-level differences in iron group atomic systems in the extended method of calculation (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 333-335 
    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 extended method of calculation has been applied to calculate the inter-level differences of the shell of 3d-electrons in the iron group atomic system. The hydrogen-like radial orbitals have been used. The results are compared with those obtained by ordinary methods of calculation as well as with experimental data.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040309
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  • 115
    Electronic Resource
    Electronic Resource
    Gaussian overlap approximation in the projected Hartree-Fock method (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 355-363 
    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 method for the approximate calculation of matrix elements with respect to projected Hartree-Fock wave functions is proposed. The method is tested on some calculations in the many-parameter AMO method. It is found that the approximation reduces the amount of work, involved in the evaluation of the energy, by a factor of five and that it reproduces the exact values to within a few per cent.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040403
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  • 116
    Electronic Resource
    Electronic Resource
    Le Couplage Vibronique dans une Chaine Linéaire de Molecules Etudié par une Méthode Auto-Cohérente (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 397-411 
    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: We describe the correlation diagram of a linear crystal, in the traditional framework of the vibronic coupling. All lattice normal modes, except the symmetrical mode, are coupled to the excitation transfer. We therefore propose an iterative method, where every mode “sees” an effective coupling arising from the interaction of the other modes with the electronic excitation. This method is applied to a simple case (the pentamer) and the results are compared with the exact solution. In the weak coupling case this procedure gives the vibronic band structure and in the strong coupling case, the electronic band accompanied by vibrational excitations. These results show that the method employed represents an interpolation approach.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040406
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  • 117
    Electronic Resource
    Electronic Resource
    Extended group function calculations for H2O, NH3 and CH4 (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 487-501 
    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: Wave functions expressed as antisymmetrized products of strongly orthogonal geminals have been evaluated for H2O, NH3 and CH4. The geminals have been expressed as linear combinations of 2 × 2 detors constructed with localized SCF-MO's. Several ground state observables have been computed together with the electric polarizabilities and magnetic susceptibilities. In addition, a configuration interaction calculation limited to all possible double group excitations has been carried out.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040504
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  • 118
    Electronic Resource
    Electronic Resource
    Successive partitioning technique and Feenberg perturbation theorySponsored by the Swedish Institute and by the Swedish Natural Sciences Research Council. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 545-559 
    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: Successive partitioning technique, when based on a modified bordering method for solving a system of linear equations and a relation for the inverse of a partitioned matrix leads to Feenberg's perturbation theory. This sheds light on the properties of the expansion, its bracketing properties and the nature of the “counting operators” used sometimes in this connection.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040602
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  • 119
    Electronic Resource
    Electronic Resource
    The theoretical treatment of the Li2-molecule (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 603-612 
    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 Li2 molecule is treated both with the method of moments and with the method of energy variation for the following distances of the nuclei R = 2aH, 4aH, 6aH, 8aH and 10aH. The calculations have been performed with the Hartree-Fock method (HF) and with the method of pseudo-potentials (PSP). The results show that the HF method and PSP method lead practically to the same result. This may be important in the treatment of more complicated molecules.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040607
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  • 120
    Electronic Resource
    Electronic Resource
    Books received (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 123-124 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040112
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  • 121
    Electronic Resource
    Electronic Resource
    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040201
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  • 122
    Electronic Resource
    Electronic Resource
    Self-consistent calculation of excited 1P state wave functions of atoms (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 139-147 
    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: In an earlier paper (Bibliography [1]) it has been shown that approximate representations of excited states of atoms can be obtained from the study of the singularities in the dynamic polarizability. Starting with these wave functions a more accurate calculation of the excited states in the Hartree-Fock scheme can be made by a perturbation treatment. The resulting wave functions yield significantly improved energy values. The 21P, 31P and 41P states of the He sequence up to C4+ are studied. The expectation values of a number of operators are calculated. The results obtained by the present method compare favourably with other elaborate calculations.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040203
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  • 123
    Electronic Resource
    Electronic Resource
    Lower bounds for ε2 in the 1/z-expansion for heliumlike ionsSponsored in part by the Air Force Office of Scientific Research (OSR) through the European Office of Aerospace Research (OAR) United States Air Force under Grant EOOAR-69-0043. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 217-218 
    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
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040208
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  • 124
    Electronic Resource
    Electronic Resource
    Ab initio calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 203-215 
    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: Ab initio molecular orbital calculations of the electronic structure of the sulphate ion have been performed in which three Gaussian-type functions are used to simulate each member of a minimal basis of Slater-type orbitals. Comparative calculations on H2S show that such a basis excellently reproduces the properties of the valence electrons given by calculations in a Slater basis. The expansion of the basis by the addition of sulphur 3d orbitals results in a large decrease in the molecular energy (1 a.u.) and has a pronounced effect on the ordering and energy of the molecular orbitals. The results of a number of semiempirical schemes are discussed in the light of these results.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040207
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  • 125
    Electronic Resource
    Electronic Resource
    Molecular MC-SCF calculations (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 297-313 
    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 practical method for finding multi-configurational SCF wave functions is proposed. The basic equation is equivalent to the Brillouin theorem; comparison with the usual SCF equations obtained through effective hamiltonians gives an interpretation of the offdiagonal Lagrange multipliers. Numerical applications to Formaldehyde in a minimum Slater-type orbital basis with four different variational wave functions are reported. The molecular orbitals found in these calculations are localized on the chemical bonds. The largest contributions to the energy are obtained from π-π and dispersion-type σ-π correlation.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040307
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  • 126
    Electronic Resource
    Electronic Resource
    Theory of Two Shells of Atomic Electrons Using Non-Orthogonal Radial Orbitals (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 341-341 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040311
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  • 127
    Electronic Resource
    Electronic Resource
    Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 341-342 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040312
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  • 128
    Electronic Resource
    Electronic Resource
    A study of the ground state wave function of carbon monoxide (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 223-243 
    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 large configuration-interaction calculation has been performed to determine the wave function, energy, and molecular properties of CO. The most important configurations were used to obtain the natural geminals and their occupation numbers. A pair-energy approach to the correlation energy was attempted with results which differ significantly from the configuration-interaction results.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040302
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  • 129
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    Electronic Resource
    Note on the space part of anti-symmetric wave functions in the many-electron problem (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 561-570 
    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: It is pointed out that if a many-electron antisymmetric wave function is expanded as a sum of spin-product functions, each multiplied by a function of coordinates, the resulting functions of coordinates have many of the same useful features found with the symmetric and antisymmetric functions representing singlet and triplet states in a two-electron system. For finding the energy, or any function of coordinates only, in the approximation in which spin-orbit interaction is neglected, one such function of coordinates can be used, the spins being disregarded. Simple procedures allow one to find matrix components of such operators as S2 and L . S from the functions of coordinates. These procedures are much easier to visualize than the use of projection operators, the permutation group, or other methods in current use. The general procedures are illustrated by application to the three-electron problem of the lithium atom, as treated by Lunell, Kaldor, and Harris, and their application to the contact hyperfine structure is pointed out.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040603
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  • 130
    Electronic Resource
    Electronic Resource
    Time-dependent Hartree-Fock calculations in the Pariser-Parr-Pople model. Applications to aniline, azulene and pyridine (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 587-602 
    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: Propagator or Green's function methods are used to analyze the time-dependent Hartree-Fock model. The non-hermitian matrix problem for the time-dependent Hartree-Fock solution is reduced to a problem related only to hermitian matrices. Particular attention is given to the calculation of oscillator strength in different approximations. The connection between the stability of the Hartree-Fock solution and the solution of the time-dependent Hartree-Fock problem is demonstrated. The results of numerical calculations are given for aniline, azulene and pyridine.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040606
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  • 131
    Electronic Resource
    Electronic Resource
    Group-theoretical method for determining permitted terms of the electronic states of polyatomic molecules taking account of spin-orbit interaction (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 109-119 
    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 group-theoretical method for determining the permitted states of polyatomic molecules, proceeding from given atomic states in which the spin-orbit interaction has been taken into account, is proposed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040110
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  • 132
    Electronic Resource
    Electronic Resource
    Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 127-138 
    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: Self-consistent pseudo-eigenvalue equations are explicitly derived for the iterative extended Hückel method with use of the minimum-energy criterion. It is shown that inclusion of the overlap matrix in the iterative procedure gives equations that are too complicated for the simple model under consideration. An expression for the total energy is derived, and it is shown that if the eigenvalues of the pseudo-eigenvalue equations are interpreted as ionization potentials and electron affinities, then the empirical parameters of the Hamiltonian matrix must be reinterpreted. The connection with the Hartree-Fock equations is mentioned. It is proposed that minimizing the energy in the VESCF method should be done in a manner similar to the one used in the iterative Hückel methods. Numerical applications to benzene and pyridine have been made.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040202
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  • 133
    Electronic Resource
    Electronic Resource
    Self-consistent group calculations on polyatomic molecules V. Molecules with a double or triple bond (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 191-202 
    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: SCGF calculations are reported for the ground state of ethylene, formaldehyde, acetylene and hydrogen cyanide. A minimum basis of contracted Gaussians was used and optimum hybridization was determined for each of the molecules by systematic variation of the hybridization parameters until the total electronic energy was a minimum. Properties of CH bonds as well as CC, CO and CN σ and π bonds are discussed in some detail. The results show that the assumption of transferable framework integrals β, basic to all semiempirical methods of calculating molecular wave functions, is strictly justified within the SCGF method.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040206
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  • 134
    Electronic Resource
    Electronic Resource
    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040301
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  • 135
    Electronic Resource
    Electronic Resource
    Self-consistent spin-polarized energy bands of sodiumWork performed under the auspices of the U.S. Atomic Energy Commission. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 315-332 
    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 energy bands of sodium have been calculated by the augmented-plane wave method and carried to self-consistency for both a non-spin-dependent and spin-dependent potential. The results are compared with those of previous calculations and with experimental data. It was found that the energy gaps introduced by the spin-dependent potential remained when the calculations were carried to self-consistency. Analysis of the present results involved comparison of the spin-dependent method with Löwdin's Alternant Molecular Orbital method and with Overhauser's Spin-Density-Wave model, and an analogy is drawn between the spin-dependent calculation and spin-polarized atomic calculations. By calculating the total energies as a functional of the self-consistent charge desity, it was determined that the spin-polarized crystal state had a lower energy than the state obtained from the non-spin-dependent potential. The approximations used in the calculations are discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040308
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  • 136
    Electronic Resource
    Electronic Resource
    On the Dynamics of Crystals with Molecular Impurity Centers. I. Compatibility Conditions (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 342-345 
    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
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040313
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