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  • Computational Chemistry and Molecular Modeling  (24)
  • Wiley-Blackwell  (24)
  • 2020-2020
  • 1980-1984  (24)
  • 1983  (24)
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1121-1133 
    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: Attempting to explain the differences in the pharmacological profiles of the isomeric monohydroxy-and dihydroxy-2-aminotetralins (DHAT) which are potent dopaminergic agonists we have calculated the conformational energies of 2-aminotetralin and its N,N-dipropyl derivative using the QCFF/Pi and PCILO methods. Molecular electrostatic potential (MEP) maps based on ab initio (STO-3G) wave functions were computed for both dihydroxytetralins. Root-mean-square (rms) deviations from steric congruence between the enantiomeric 5,6- and 6,7-DHAT based either on atomic centers or on the minima in MEP near the putative points of attachment to the receptor are small, but may nevertheless be sufficient to cause differences in activity on subtypes of the dopamine receptor. N,N-dipropyl substitution influences the conformational energies of the skeleton and the preferences in the orientation of the propyl groups in the isomeric DHAT may be important for the interaction with the receptor. The HOMO energies of the isomeric HAT and DHAT do not correlate with their potencies.
    Additional Material: 5 Ill.
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  • 2
    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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  • 3
    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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  • 4
    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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  • 5
    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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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 945-952 
    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 title complex is considered a model for the interaction of catecholamine-type ligands with anionogenic sites of receptors. It is usually assumed that the ligands interact in the protonated form, but there is no direct evidence of this. Model computations of proton transfer processes should contribute to the elucidation of this important problem. As a first step in this direction we have made computations in the STO-4G base of the interaction energies, molecular electrostatic potentials, the proton potential curves, and the Mulliken population for three different arrangements of the acid and base molecules. Proton potential functions have also been computed for the complexes with two water molecules attached to the acid. The deeper potential well is nearer to the carboxylic oxygen in all cases examined.
    Additional Material: 5 Ill.
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  • 7
    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: An ab initio self-consistent calculation has been carried out for the electronic properties of BaC6. Energy bands and charge densities are presented for BaC6 and compared with those of LiC6. The results show that the band originating from Ba states has a mixture of s and d character and the d component hybridizes appreciably with the π bands of graphite. The Fermi level intersects this band as well as the graphite π bands, giving rise to a complicated Fermi surface with several types of carriers. Depending on the type of volumetric partitioning, the charge transfer from Ba to graphite layers is determined to be between 0.7 and 1.0 electron per Ba atom. The calculated results are consistent with available transport and optical measurements.
    Additional Material: 6 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1679-1681 
    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
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1693-1693 
    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
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 24 (1983), S. 65-77 
    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 nonadiabatic many-particle quantum-mechanical calculations is described and illustrated for the special case of three particles. The method uses a basis of explicitly correlated Singer-type exponential quadratic function (polymals) of the internal degrees of freedom. Rigorous symmetry states are projected from the basis: linear momentum of the center of mass, total angular momentum, and permutational symmetry under interchange of indistinguishable particles. The nonadiabatic wave functions are interpreted via purely quantum-mechanical criteria of interparticle correlation as measured by average values of powers of interparticle distances and angles. The illustrations are made on H2+ which is easily treated in the Born-Oppenheimer and adiabatic approximations, on helium, muonic helium, and on (e+, e-, e+) which are poorly described in adiabatic methods. The ground and lowest bound excited states of these systems are studied with up to 256 tempered Singer polymals for which we find energies too high by 0.0011 a.u. in H2+, 0.0017 a.u. in muonic helium, 0.0009 a.u. in 4He, and 0.0002 a.u. in (e+, e-, e+); the corresponding relative errors are 1800, 4, 300, and 200 ppm, respectively.
    Additional Material: 3 Tab.
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