All-Electron Molecular Dirac-Hartree-Fock Calculations: Properties of the Group IV Monoxides Geo, Sno and Pbo

Author:   National Aeronaut Administration (Nasa)
Publisher:   Createspace Independent Publishing Platform
ISBN:  

9781725077966


Pages:   38
Publication Date:   10 August 2018
Format:   Paperback
Availability:   In Print   Availability explained
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All-Electron Molecular Dirac-Hartree-Fock Calculations: Properties of the Group IV Monoxides Geo, Sno and Pbo


Overview

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations. Dyall, Kenneth G. Ames Research Center NASA-CR-190825, NAS 1.26:190825 NCC2-552...

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Author:   National Aeronaut Administration (Nasa)
Publisher:   Createspace Independent Publishing Platform
Imprint:   Createspace Independent Publishing Platform
Dimensions:   Width: 21.60cm , Height: 0.20cm , Length: 27.90cm
Weight:   0.115kg
ISBN:  

9781725077966


ISBN 10:   1725077965
Pages:   38
Publication Date:   10 August 2018
Audience:   General/trade ,  General
Format:   Paperback
Publisher's Status:   Active
Availability:   In Print   Availability explained
This item will be ordered in for you from one of our suppliers. Upon receipt, we will promptly dispatch it out to you. For in store availability, please contact us.

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