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Analytical energy gradients for local second-order Møller–Plesset perturbation theory (1998)

El Azhary, Adel ; Rauhut, Guntram ; Pulay, Peter ; [et al.]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 108 (1998), S. 5185-5193

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Based on the orbital invariant formulation of Møller–Plesset (MP) perturbation theory, analytical energy gradients have been formulated and implemented for local second order MP (LMP2) calculations. The geometry-dependent truncation terms of the LMP2 energy have to be taken into account. This leads to a set of coupled-perturbed localization (CPL) equations which must be solved together with the coupled-perturbed Hartree–Fock (CPHF) equations. In analogy to the conventional non-local theory, the repeated solution of these equations for each degree of freedom can be avoided by using the z-vector method of Handy and Schaefer. Explicit equations are presented for the Pipek–Mezey localization. Test calculations on smaller organic molecules demonstrate that the local approximations introduce only minor changes of computed equilibrium structures. © 1998 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.475955

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Molecular-orbital treatment of some heterocycles with three hetero-atoms and their benzo-derivatives (1985)

Abu-Eittah, Rafie H. ; Hamed, Maher M. ; Nigm, Abdullah ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 28 (1985), S. 731-740

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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: Molecular-orbital calculations, using the INDO procedures, were carried out on the tautomers of 1, 2, 4-triazole and its benzo-derivative as well as on 1, 2, 5-oxadiazole and its benzo-derivative. Calculations of the transition energy as well as the dipole moment helped to predict the predominant tautomer in an equilibrium mixture. The correspondence between the calculated and observed data is satisfactory. The results of calculations indicated some differences in the electronic structures of the tautomers of a compound.

Additional Material: 9 Tab.