Titlebook: Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules; Mireille Defranceschi,Joseph Delhalle Boo

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https://doi.org/10.1007/978-94-009-2329-4Approximation; Interpolation; Mathematica; algorithms; diatomic molecule; molecule; numerical methods

制定法律

978-94-010-7547-3Kluwer Academic Publishers 1989

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Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules978-94-009-2329-4Series ISSN 1389-2185

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Quantum Chemistry by Random Walk: High Accuracy for Large Moleculesout 5.0 and 9.0 kcal/mole, respectively, above the experimentally determined values for these systems. It appears that similar accuracies may be obtained in calculations for molecular systems of many more electrons without greatly increasing the computation effort required.

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Møller Plesset Calculations with Explicitly Correlated Wave Functionsillihartree in comparison with the estimated exact values. In particular, second-order energies of 425.1, 819.0, 360.3 and 265.9 mE. have been obtained for the ground states of Mg, Ca,H2O and CH4 respectively.

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Numerical Determination of Non-Relativistic and Relativistic Pair Correlation exact treatment, and for larger atoms. The extension to the relativistic case is possible using projection operators for positive energy states. Applications to the hyperfine structure, isotope shifts and weak interactions in atomic physics are discussed.

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Prolate Spheroidal Wavefunctionsc systems such as alkali dimers (when combined with Pluvinage’s method) and their positive ions as well as multiply charged diatomic ions involved in molecular theory of ion-atom low-energy collisions.

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