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1

Digitale Medien

Simple test of the utility of modified Hartree-Fock orbitals: The He atomThis work was supported in part by a grant from the National Science Foundation (GP-21298) to The Catholic University of America and is taken from a thesis submitted by P. Palting in partial fulfillment of the requirements for the Ph.D. degree at The American University. (1973)

Palting, Pancracio ; Sanders, William A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 7 (1973), S. 301-307

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: A method proposed recently for the generation of modified Hartree-Fock virtual orbitals has been tested by performing a simple configuration-interaction calculation for the ground state of the He atom. A very compact truncated basis set was constructed by using an a priori criterion based on the probability density within the region of the occupied orbital. The best results were obtained by making the virtual orbital energies more positive.

Zusätzliches Material: 2 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560070212

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2

Digitale Medien

Direct minimization of the energy functional in LCAO-MO calculations (1973)

Kari, R. ; Sutcliffe, B. T.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 7 (1973), S. 459-473

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: In this paper we obtain formulae useful in methods for the direct minimization of the energy functional in the LCAO-MO-MC-SCF approach. The formulae are appropriate for dealing with variations in both the linear and nonlinear parameters. We include formulae for the usual closed- and open-shell problems as special cases.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560070304

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3

Digitale Medien

Electrostatic representations of molecular groups (1973)

Stigter, Dirk ; Schellman, John A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 7 (1973), S. 1-13

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The treatment of electrostatic interactions between molecular groups is based on quantum mechanical electron density distributions. A general method is suggested using tesseral harmonic multipole expansions and representing each set of point multipoles by a cluster of discrete charges small with respect to atomic dimensions. The procedure is carried out for the amino group with an electron density derived from the wave function of ammonia. We evaluate the optical rotation of two aminopyrrolidones as a test case. Expansions are compared for several approximate wave functions for ammonia.

Zusätzliches Material: 8 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560070103

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4

Digitale Medien

A floating spherical gaussian orbital model of molecular structure. XII. Analysis of energy terms affecting the geometry of the water molecule (1973)

Afzal, M. ; Frost, A. A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 7 (1973), S. 51-62

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The energy terms arising in the water calculation by the FSGO method are analyzed as a function of the bond angle in order to gain insight into the reasons for the particular equilibrium configuration. The analysis is made in terms of symmetrically orthogonalized orbitals so as to exclude three- and four-orbital electron repulsion terms.

Zusätzliches Material: 5 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560070107

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5

Digitale Medien

Stability conditions for the solutions of the hartree-fock equations. VII. Stability of some closed-shell nonalternant systemsQTG Publication M-121. (1973)

Laidlaw, W. G.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 7 (1973), S. 87-108

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The instabilities of the solutions to the Hartree-Fock equations for the nonalternants in the pentalene, heptalene, etc., series and in the azulene, etc., series are examined. The systems are found to have symmetry-adapted solutions which are unstable for values of the core integral β close to the standard (spectroscopic) value; for example, the pentalene solution is unstable with β equal to 75% of its standard value. The “broken” symmetry solutions although exhibiting only a very slightly lower energy (0.01 eV) may exhibit dramatically different values for other properties, e.g., 30% changes in bond orders. The off-diagonal charge-density wave (CDW) appearing in the “broken” symmetry solutions at the onset of instability is amplified as the cooperative phenomena dominate, until in the “fully correlated” limit, the linked-ethylenic (bond alternating) structure is obtained.

Zusätzliches Material: 10 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560070110

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6

Digitale Medien

Padé approximants to physical properties via inner projections (1973)

Goscinski, O. ; Brändas, E. ; Laskowski, B. ; [weitere]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 7 (1973), S. 133-134

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560070114

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7

Digitale Medien

Masthead (1973)

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 7 (1973)

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560070201

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8

Digitale Medien

An Ab Initio calculation of the spin dipole-dipole parameters for methylene (1973)

Langhoff, Stephen R. ; Davidson, Ernest R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 7 (1973), S. 759-777

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The electron spin dipole-dipole interaction in CH2 has been calculated as a function of bond angle with configuration-interaction wave functions built from contracted gaussianlobe basis functions. The values D = 0.781 cm-1 and E = 0.050 cm-1 were obtained for the spin dipole-dipole contribution to these parameters for the best CI wave function at the equilibrium geometry. The angular dependence of D shows that the assumption of perfect orbital following is not valid. Based on previous estimates of the spin-orbit contribution to D, the total D is estimated to be 0.9 ± 0.1 cm-1 which is higher than the current experimental value 0.76 ± 0.02 cm-1.

Zusätzliches Material: 4 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560070413

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9

Digitale Medien

Masthead (1973)

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 7 (1973)

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560070501

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10

Digitale Medien

Announcement (1974)

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 8 (1974), S. 315-316

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560080216

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