3 edition of All-electron molecular Dirac-Hartree-Fock calculations found in the catalog.
All-electron molecular Dirac-Hartree-Fock calculations
by National Aeronautics and Space Administration, National Technical Information Service, distributor in [Washington, D.C, Springfield, Va
Written in English
|Other titles||All electron molecular Dirac Hartree Fock calculations.|
|Statement||Kenneth G. Dyall.|
|Series||NASA-CR -- 190825., NASA contractor report -- NASA CR-190825.|
|Contributions||United States. National Aeronautics and Space Administration.|
|The Physical Object|
International Journal of Quantum Chemistry Volume 37, Number 5, May, Jane S. Murray and Nagamani Sukumar and Shoba Ranganathan and Peter Politzer A computational analysis of the electrostatic potentials and relative bond strengths of hydrazine and some of its 1,1-dimethyl derivatives. . All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions. and Dirac-Hartree-Fock response theory. Journal of Chemical Physics ; Volum ISSN s -. Relativistic calculations of molecular properties in the time and frequency domain. MEthods and.
A brief recapitulation of the development of RECPs is given here, following Pacios and Christiansen. The process can be viewed as starting from an atomic Dirac-Hartree-Fock calculation, done in jj coupling, and producing relativistic effective potentials (REPs) for each l and j value,. From these, a local potential is extracted, which for. Distinguished Professor Peter Schwerdtfeger Highlighted symposium in computational spectroscopy high precision calculations of molecular energy levels and spectra. AIP Conference Proceedings. , Schwerdtfeger, P., Metz, B., & Stoll, H. (). All-electron and relativistic pseudopotential studies for the group 1 element.
p ar relativistic all-electron abinitio calculations for the ground and excited states of the mercury atom. 2nd-order moller-plesset perturbation theory for molecular dirac-hartree-fock wavefunctions - theory for up to 2 open-shell electrons. avoiding singularities and numerical instabilities in free energy calculations based on. Apr 29, · All-electron molecular Dirac-Hartree-Fock calculations – NASA core potential. (RECP) calculations, first-order per- turbation theory. (PT) calculations and with experimental data. The bond lengths are well predicted by first-order perturbation theory for all molecules, but none of the R.
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Relativistic all-electron molecular Hartree-Fock-Dirac-(Breit) calculations on CH 4, SiH 4, GeH 4, SnH 4, PbH 4 Article (PDF Available) in Theoretica Chimica Acta 81(6) · November. 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.
All-electron molecular Dirac-Hartree-Fock calculations book Relativistic all-electron molecular Hartree–Fock–Dirac– (Gaunt) calculations on HgO In the numerical calculations a finite nucleus with uniform charge sphere was applied, The orbital energies calculated with the help of the Dirac–Hartree–Fock equations for HgO Cited by: 4.
We describe a basis‐set‐expansion Dirac–Hartree–Fock program for molecules. Bond lengths and harmonic frequencies are presented for the ground states of the group IV tetrahydrides CH 4, SiH 4, GeH 4, SnH 4, and PbH awordathought.com results are compared with relativistic effective core potential (RECP) calculations, first‐order perturbation theory (PT) calculations and with experimental awordathought.com by: Get this from a library.
All-electron molecular Dirac-Hartree-Fock calculations: properties of the Group IV monoxides GeO, SnO and Pbo. [Kenneth G Dyall; United. Get this from a library.
All-electron molecular Dirac-Hartree-Fock calculations: the group IV tetrahydrides CH₄, SiH₄, GeH₄, SnH₄ and PbH₄.
[Kenneth G Dyall; Ames Research Center.;]. The ab initio ECP's should facilitate valence electron calculations on molecules containing transition-metal atoms with accuracies approaching all-electron calculations at a fraction of the computational cost.
Analytic fits to the potentials are presented for use in multicenter integral evaluation. In recent years a new program suite MOLFDIR has been developed that enables one to carry out fully relativistic, all electron ab initio calculations for polyatomic molecules, based on the Dirac-Coulomb hamiltonian.
The program handles open shells by defining a suitable averaged Dirac-Fock awordathought.com by: 1. Abstract. An open shell version has been developed for the MOLecular Hartree-Fock-DIRac program package MOLFDIR©.
This program, originally developed as a closed shell program incan be used to calculate all-electron four-component Hartree-Fock-Dirac Self Consistent Field solutions for - in principle - molecules of general shape and uses separate gaussian basis sets to expand the large Cited by: 3.
All-electron molecular Dirac-Hartree-Fock calculations [microform]: properties of the Group IV monoxide All-electron molecular Dirac-Hartree-Fock calculations [microform]: the group IV tetrahydrides CH₄, S Polyatomic molecular Dirac-Hartree-Fock calculations with Gaussian basis sets [microform] / Kenneth G.
All‐electron molecular Dirac–Hartree–Fock calculations: Properties of the XH4 and XH2 molecules and the reaction energy XH4→XH2+H2, X=Si, Ge, Sn, Pb Article Jan Plumbane, PbH 4, is a metal hydride and group 14 hydride composed of lead and hydrogen.
Plumbane is not well characterized or well known, and it is thermodynamically unstable with respect to the loss of a hydrogen atom. Derivatives of plumbane include lead tetrafluoride, (PbF 4), and tetraethyllead, ((CH 3 CAS Number: The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets.
The latter was carried out with the third-order. Relativistic Calculation. Relativistic quantum chemistry is an area where intense development is going on at the present time and many ideas have been suggested for treating relativistic effects ranging from four component theories based on the Dirac equation to simple addition of relativistic effects to a non-relativistic method using perturbation theory.
Dec 01, · In early work, where spectroscopic data were incomplete or, later on, where the systems of interest were so complex that a deductive solution from molecular information was impractical, Pitzer interrelated molecular structural information, statistical methods and thermodynamic measurements to advance the understanding of molecular systems.
Periodic trends in relativistic effects are investigated from 1H through Lr using Dirac–Hartree–Fock and nonrelativistic Hartree–Fock calculations.
Except for 46Pd (4d10) (5s0), all atoms have as outermost shell the ns or n’p spinors/orbitals. We have compared the relativistic spinor energies with the corresponding nonrelativistic orbital awordathought.com by: 2.
Ab initio all‐electron fully relativistic Dirac–Fock–Breit calculations for molecules of the superheavy transactinide elements: Ruther‐fordium tetrachloride. Chem. Phys., (11) () – The options to adjust accurate relativistic energy-consistent pseudopotentials for actinides are explored using uranium as an example.
The choice of the reference data and the core−valence separation is discussed in view of a targeted accuracy of eV or better in atomic energy differences such as excitation energies and ionization potentials.
The recently observed “new form of condensed hydrogen” has motivated us to investigate the structures of [email protected]–, [email protected]–, and [email protected]– clusters and to explore their stability by using dispersion-corrected density functional theory. Stability of these clusters has been explained with the help of high values of the highest occupied molecular orbital–lowest unoccupied molecular orbital Cited by: 3.
Trond Saue: Relativistic Models for the Electronic Structure of Atoms and Molecules [Electronic version]: in Bjôrn Engquist (editor): "Encyclopedia of Applied and Computational Mathematics", Springer Berlin Heidelberg () Trond Saue and Lucas Visscher: Relativistic all-electron approaches to the study of f element chemistry.
Jan 01, · It is only in the past 20–25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.Controlling the excited-state properties of light driven molecular machines is crucial to achieving high efficiency and directed functionality.
A key challenge in achieving control lies in unravelling the complex photodynamics and especially in identifying the role played by dark states. Here we use the structure sensitivity and high time resolution of UV-pump/IR-probe spectroscopy to build a Cited by: Photochemistry during the polar spring leads to atmospheric mercury depletion events (AMDEs): Hg(0), which typically lives for months in the atmosphere, and can experience losses of more than 90% in less than a day.
These dramatic losses are known to be initiated largely by Br + Hg + M → BrHg• + M, but the fate of BrHg• is a matter of awordathought.com by: 1.