Analysis of dynamical and nondynamical components of electron correlation energy by means of local-scaling density-functional theory (English)
- New search for: Valderrama, E.
- New search for: Valderrama, E.
- New search for: Ludeña, E.V.
- New search for: Hinze, J.
In:
The journal of chemical physics
;
106
, 22
; 9227-9235
;
1997
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ISSN:
- Article (Journal) / Print
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Title:Analysis of dynamical and nondynamical components of electron correlation energy by means of local-scaling density-functional theory
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Contributors:
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Published in:The journal of chemical physics ; 106, 22 ; 9227-9235
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Publisher:
- New search for: AIP
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Place of publication:Melville, NY
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Publication date:1997
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
- Further information on Basic classification
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Keywords:
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Classification:
BKL: 35.10 Physikalische Chemie: Allgemeines -
Source:
Table of contents – Volume 106, Issue 22
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 8955
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Matrix isolation spectroscopy of laser ablated carbon species in Ne, D2, and H2 matricesTam, Simon / Macler, Michel / Fajardo, Mario E. et al. | 1997
- 8964
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Matrix isolation spectroscopy of Na atoms deposited as Na+ ionsSilverman, Derek C. / Fajardo, Mario E. et al. | 1997
- 8967
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Two-photon Zeeman spectroscopy of terbium (III) elpasolitesBerry, A. J. / Denning, R. G. / Morrison, I. D. et al. | 1997
- 8974
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Transient hole-burning spectroscopy of associated ethanol molecules in the infrared: Structural dynamics and evidence for energy migrationLaenen, R. / Rauscher, C. et al. | 1997
- 8981
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Theory of size-dependent resonance Raman intensities in InP nanocrystalsShiang, J. J. / Wolters, R. H. / Heath, J. R. et al. | 1997
- 8995
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Broadening of CH3F in presence of Stark fields. I. Self-broadening and self-shifting of isolated componentsLemaire, V. / Dore, L. / Cazzoli, G. / Buffa, G. / Tarrini, O. / Belli, S. et al. | 1997
- 9004
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The gas-phase infrared spectra of anthracene-h10 and anthracene-d10Cane´, Elisabetta / Miani, Andrea / Palmieri, Paolo / Tarroni, Riccardo / Trombetti, Agostino et al. | 1997
- 9013
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Photoelectron spectroscopy of liquid water, some alcohols, and pure nonane in free micro jetsFaubel, Manfred / Steiner, Bjo¨rn / Toennies, J. Peter et al. | 1997
- 9032
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Spin dynamics calculations of electron and nuclear spin relaxation times in paramagnetic solutionsAbernathy, Shawn M. / Sharp, Robert R. et al. | 1997
- 9044
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Laser velocity modulation spectroscopy of the 3Δ(3d4s)–X3&Fgr;(3d2) visible system of TiCl+ and characterization of the spin–orbit structureFocsa, C. / Dufour, C. / Pinchemel, B. / Hadj Bachir, I. / Huet, T. R. et al. | 1997
- 9044
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Laser velocity modulation spectroscopy of the 3)D(3d4s)-X3F(3d2) visible system of TiCl +) and characterization of the spin-orbit structureFocsa, C. et al. | 1997
- 9050
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Survival of a walker in gated trapping systemsSheu, Wen-Shyan / Yang, Dah-Yen / Sheu, She-Yi et al. | 1997
- 9057
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Comparison of the Na(4p)+H2 and Na(3p)+H2 reactive/quenching systems studied with CARS, resonance-enhanced CARS, and DFWMMotzkus, M. / Pichler, G. / Kompa, K. L. / Hering, P. et al. | 1997
- 9067
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Vibrational dynamics of large clusters from helium atom scattering: Calculations for Ar55Schro¨der, T. / Schinke, R. / Krohne, R. / Buck, U. et al. | 1997
- 9078
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Three-dimensional calculations of collision-induced dissociation in He+H2 using infinite-order-sudden approximationNobusada, Katsuyuki / Sakimoto, Kazuhiro et al. | 1997
- 9084
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Detection and characterization of scandium imide, ScNHSteimle, T. C. / Xin, J. / Marr, A. J. / Beaton, S. et al. | 1997
- 9095
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Barrier suppression in high intensity photodissociation of diatomics: Electronic and permanent dipole moment effectsConjusteau, Andre´ / Bandrauk, Andre´ D. / Corkum, Paul B. et al. | 1997
- 9105
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Electronic relaxation and ion desorption processes of solid Si(CH3)2Cl2 following Si 2p core-level excitationChen, J. M. / Lu, K. T. / Liu, R. G. / Lay, J. W. / Liu, Y. C. et al. | 1997
- 9111
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A photoionization study of trifluoromethanol, CF3OH, trifluoromethyl hypofluorite, CF3OF, and trifluoromethyl hypochlorite, CF3OClAsher, Robert L. / Appelman, Evan H. / Tilson, Jeffrey L. / Litorja, Maritoni / Berkowitz, Joseph / Ruscic, Branko et al. | 1997
- 9122
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General nucleation theory with inhibition for chemically reacting systemsWattis, Jonathan A. D. / Coveney, Peter V. et al. | 1997
- 9141
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Vibrational predissociation of the ND3-Ar Van der Waals complex: Comparison with NH3-ArMillan, J. / Halberstadt, N. / van der Sanden, G. / van der Avoird, A. et al. | 1997
- 9155
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Diffusion and clustering of N2O molecules in argon clusters: A theoretical approach by molecular dynamics simulationsGaigeot, M.-P. / de Pujo, P. / Brenner, V. / Millie´, Ph. et al. | 1997
- 9172
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Rotational and spin-orbit effects in the dynamics of O(3Pj)+hydrocarbon reactions. I. Experimental resultsSweeney, Gillian M. / Watson, Allister / McKendrick, Kenneth G. et al. | 1997
- 9182
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Rotational and spin-orbit effects in the dynamics of O(3Pj)+hydrocarbon reactions. II. Models for spin-orbit propensitiesSweeney, Gillian M. / McKendrick, Kenneth G. et al. | 1997
- 9190
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Electron spin echo detection of the microwave-induced recombination of transient radical pairs produced in photochemical reactionsAstashkin, Andrei V. / Sakaguchi, Yoshio et al. | 1997
- 9201
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The calculation of 17O chemical shielding in transition metal oxo complexes. I. Comparison of DFT and ab initio approaches, and mechanisms of relativity-induced shieldingKaupp, Martin / Malkina, Olga L. / Malkin, Vladimir G. et al. | 1997
- 9213
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Calculation of electronic coupling matrix elements for ground and excited state electron transfer reactions: Comparison of the generalized Mulliken–Hush and block diagonalization methodsCave, Robert J. / Newton, Marshall D. et al. | 1997
- 9227
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Analysis of dynamical and nondynamical components of electron correlation energy by means of local-scaling density-functional theoryValderrama, E. / Luden˜a, E. V. / Hinze, J. et al. | 1997
- 9236
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Theoretical investigation of the potential energy surface for the NH2+NO reaction via density functional theory and ab initio molecular electronic structure theoryDiau, Eric W.-G. / Smith, Sean C. et al. | 1997
- 9252
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Application of the effective valence shell Hamiltonian method to accurate estimation of valence and Rydberg states oscillator strengths and excitation energies for π electron systemsChaudhuri, Rajat K. / Mudholkar, Anil / Freed, Karl F. / Martin, Charles H. / Sun, Hosung et al. | 1997
- 9252
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Application of the effective valence shell Hamiltonian method to accurate estimation of valence and Rydberg states oscillator strengths and excitation energies for p electron systemsChaudhuri, Rajat K. et al. | 1997
- 9265
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A reexamination of the hydrophobic effect: Exploring the role of the solvent model in computing the methane–methane potential of mean forceYoung, William S. / Brooks III, Charles L. et al. | 1997
- 9270
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Demixing in hard ellipsoid rod-plate mixturesCamp, Philip J. / Allen, Michael P. / Bolhuis, Peter G. / Frenkel, Daan et al. | 1997
- 9276
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Cooperativity and stability in a Langevin model of proteinlike foldingBerriz, Gabriel F. / Gutin, Alexander M. / Shakhnovich, Eugene I. et al. | 1997
- 9286
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Direct subsurface absorption of hydrogen on Pd(111): Quantum mechanical calculations on a new two-dimensional potential energy surfaceOlsen, R. A. / Philipsen, P. H. T. / Baerends, E. J. / Kroes, G. J. / Lo&slash;vvik, O. M. et al. | 1997
- 9297
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Anharmonicity of the O2–Ag(001) chemisorption potentialBuatier de Mongeot, F. / Cupolillo, A. / Valbusa, U. / Rocca, M. et al. | 1997
- 9305
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Distribution functions for 2H nuclear magnetic resonance band shapes for polymerized surfactant molecules forming triply periodic surfacesGo´z´dz´, Wojciech T. / Hol&slash;yst, Robert et al. | 1997
- 9313
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Vibrations, coverage, and lateral order of atomic nitrogen and formation of NH3 on Ru(101¯0)Dietrich, H. / Jacobi, K. / Ertl, G. et al. | 1997
- 9320
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Diffusion of noninteracting and interacting lattice gases on heterogeneous surfaces: The bivariate random barrier modelUebing, C. / Pereyra, V. / Zgrablich, G. et al. | 1997
- 9327
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Viscosity calculations of n-alkanes by equilibrium molecular dynamicsMondello, Maurizio / Grest, Gary S. et al. | 1997
- 9337
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Spin relaxation by collective director fluctuations and molecular diffusion in lamellar phases. Continuum theory of relaxation anisotropy and dispersionGustafsson, Stefan / Halle, Bertil et al. | 1997
- 9353
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Repulsive interactions of potassium on Re(001)Verhoef, R. W. / Zhao, W. / Asscher, M. et al. | 1997
- 9362
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Fluctuations and growth of a cubic network observed in a nonionic surfactant systemImai, Masayuki / Kato, Tadashi / Schneider, Dieter et al. | 1997
- 9372
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Fullerenes coated with sulfur and phosphorous moleculesTast, F. / Malinowski, N. / Heinebrodt, M. / Billas, I. M. L. / Martin, T. P. et al. | 1997
- 9376
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Macromolecular separation through a porous surfaceDeutsch, J. M. / Yoon, Hyoungsoo et al. | 1997
- 9382
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Orientational ordering of two-dimensional ice on Pt(111)Glebov, A. / Graham, A. P. / Menzel, A. / Toennies, J. P. et al. | 1997
- 9386
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Femtosecond photochemical ring opening of 1,3-cyclohexadiene studied by time-resolved intense-field ionizationTrushin, S. A. / Fuß, W. / Schikarski, T. / Schmid, W. E. / Kompa, K. L. et al. | 1997
- 9390
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Announcement: Excess Page Charge| 1997
- 9391
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Announcement: The Journal of Chemical Physics Express| 1997
- 9392
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Announcement: Electronic Physics Auxilliary Publication Service (E-PAPS)| 1997
- 9393
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Cumulative Author Index| 1997
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Announcement: Online Access to The Journal of Chemical Physics| 1997