2012, ISBN: 9401085374
[EAN: 9789401085373], Neubuch, [SC: 35.74], [PU: Springer Netherlands], INFORMATION; PERTURBATIONTHEORY; QUANTUMCHEMISTRY; SPECTROSCOPY; STRUCTURE; CONFIGURATIONINTERACTION; H2O2; TRANSIT… Meer...
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2012, ISBN: 9401085374
[EAN: 9789401085373], Neubuch, [SC: 35.62], [PU: Springer Netherlands], INFORMATION; PERTURBATIONTHEORY; QUANTUMCHEMISTRY; SPECTROSCOPY; STRUCTURE; CONFIGURATIONINTERACTION; H2O2; TRANSIT… Meer...
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2012, ISBN: 9401085374
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2012, ISBN: 9401085374
[EAN: 9789401085373], Neubuch, [SC: 0.0], [PU: Springer Netherlands], INFORMATION; PERTURBATION THEORY; QUANTUM CHEMISTRY; SPECTROSCOPY; STRUCTURE; GROWTH; CONFIGURATION INTERACTION; H2O2… Meer...
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ISBN: 9789401085373
The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone … Meer...
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2012, ISBN: 9401085374
[EAN: 9789401085373], Neubuch, [SC: 35.74], [PU: Springer Netherlands], INFORMATION; PERTURBATIONTHEORY; QUANTUMCHEMISTRY; SPECTROSCOPY; STRUCTURE; CONFIGURATIONINTERACTION; H2O2; TRANSIT… Meer...
2012, ISBN: 9401085374
[EAN: 9789401085373], Neubuch, [SC: 35.62], [PU: Springer Netherlands], INFORMATION; PERTURBATIONTHEORY; QUANTUMCHEMISTRY; SPECTROSCOPY; STRUCTURE; CONFIGURATIONINTERACTION; H2O2; TRANSIT… Meer...
2012
ISBN: 9401085374
[EAN: 9789401085373], Neubuch, [SC: 0.0], [PU: Springer Netherlands], INFORMATION; PERTURBATIONTHEORY; QUANTUMCHEMISTRY; SPECTROSCOPY; STRUCTURE; CONFIGURATIONINTERACTION; H2O2; TRANSITIO… Meer...
2012, ISBN: 9401085374
[EAN: 9789401085373], Neubuch, [SC: 0.0], [PU: Springer Netherlands], INFORMATION; PERTURBATION THEORY; QUANTUM CHEMISTRY; SPECTROSCOPY; STRUCTURE; GROWTH; CONFIGURATION INTERACTION; H2O2… Meer...
ISBN: 9789401085373
The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone … Meer...
Bibliografische gegevens van het best passende boek
Gedetalleerde informatie over het boek. - Geometrical Derivatives of Energy Surfaces and Molecular Properties Poul Jørgensen Editor
EAN (ISBN-13): 9789401085373
ISBN (ISBN-10): 9401085374
pocket book
Verschijningsjaar: 2012
Uitgever: Springer Netherlands Core >1
Boek bevindt zich in het datenbestand sinds 2014-10-10T19:46:45+02:00 (Amsterdam)
Detailpagina laatst gewijzigd op 2024-03-06T10:16:58+01:00 (Amsterdam)
ISBN/EAN: 9789401085373
ISBN - alternatieve schrijfwijzen:
94-010-8537-4, 978-94-010-8537-3
alternatieve schrijfwijzen en verwante zoekwoorden:
Auteur van het boek: jorgensen, jørgensen
Titel van het boek: geometrica
Gegevens van de uitgever
Auteur: Poul Jørgensen; Jack Simons
Titel: Nato Science Series C:; Geometrical Derivatives of Energy Surfaces and Molecular Properties
Uitgeverij: Springer; Springer Netherland
342 Bladzijden
Verschijningsjaar: 2012-01-28
Dordrecht; NL
Gedrukt / Gemaakt in
Taal: Engels
171,19 € (DE)
175,99 € (AT)
189,00 CHF (CH)
POD
X, 342 p.
BC; Hardcover, Softcover / Chemie/Physikalische Chemie; Physikalische Chemie; Verstehen; Configuration Interaction; H2O2; Transition state; chemistry; cluster; density; development; electron; energy; growth; information; perturbation theory; quantum chemistry; spectroscopy; structure; Physical Chemistry; BB; EA
Hamiltonian Expansion in Geometrical Distortions.- MCSCF Analytical Energy Derivatives Using a Response Function Approach.- Configuration Interaction Energy Derivatives.- Analytical Evaluation of Gradients in Coupled-Cluster and Many-Body Perturbation Theory.- MCSCF Energy Derivatives Using Fock Operator Methods.- Third and Fourth Derivatives of the Hartree-Fock Energy: Formalism and Applications.- Strategies of Gradient Evaluation for Dynamical Electron Correlation.- MBPT Evaluation of Energy Derivatives Using Fock-Operator Methods.- Calculation of Dipole Moments, Polarizabilities and Their Geometrical Derivatives.- The Calculation of Dipole Moment and Polarizability Derivatives with SCF Wavefunctions.- A Unified Treatment of Energy Derivatives and Non-Adiabatic Coupling Matrix Elements.- Geometrical Derivatives of Frequency-Dependent Properties.- Energy Derivatives and Symmetry.- Techniques Used in Evaluating Orbital and Wavefunction Coefficients and Property Derivatives — eg The Evaluation of M(B)P(T)-2 Second Derivatives.- The Evaluation of the Wave Function Response Contributions to the Geometrical Derivatives of the Electronic Energy.- Single Configuration SCF Second Derivatives on a Cray.- Direct Methods in the Calculation of Analytical Derivatives of Energy Surfaces and Molecular Properties.- Walking on MCSCF Potential Energy Surfaces: Application to H2O2 and NH3.- The Location and Characterization of Stationary Points on Molecular Potential Energy Surfaces.- Newton Based Optimization Procedures for Searching Potential Energy Surfaces.- Electric Dipole and Electronic Transition Moment Functions in Molecular Spectroscopy.- Relationship Between Raman Intensities and Derivatives of the Dipole Polarizability.- Chemical Applications of Energy Derivatives: FrequencyShifts as a Probe of Molecular Structure in Weak Complexes.- Chemical Applications of Energy Derivatives: Are Second Derivatives Enough?.- On the Graphical Display of Molecular Electrostatic Force-Fields and Gradients of the Electron Density.- Participants.Andere boeken die eventueel grote overeenkomsten met dit boek kunnen hebben:
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