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    Density‐functional thermochemistry. III. The role of exact exchange (Englisch)

    Nationallizenz
    In: The Journal of Chemical Physics ; 98 , 7 ; 5648-5652  ; 1993

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    Despite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange‐correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], we believe that further improvements are unlikely unless exact‐exchange information is considered. Arguments to support this view are presented, and a semiempirical exchange‐correlation functional containing local‐spin‐density, gradient, and exact‐exchange terms is tested on 56 atomization energies, 42 ionization potentials, 8 proton affinities, and 10 total atomic energies of first‐ and second‐row systems. This functional performs significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.

    Inhaltsverzeichnis – Band 98, Ausgabe 7

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    Cosby, P. C. / Park, H. / Copeland, Richard A. / Slanger, T. G. et al. | 1993
    5134
    Double electron–electron resonance spin–echo modulation: Spectroscopic measurement of electron spin pair separations in orientationally disordered solids
    Larsen, Russell G. / Singel, David J. et al. | 1993
    5147
    Pulsed and continuous wave electron nuclear double resonance patterns of aquo protons coordinated in frozen solution to high spin MN2+
    Tan, Xiaoling / Bernardo, Marcelino / Thomann, Hans / Scholes, Charles P. et al. | 1993
    5158
    Spectroscopic characterization of the lowest Π and Σ bending states of ArHCN
    Drucker, S. / Cooksy, A. L. / Klemperer, W. et al. | 1993
    5158
    Spectroscopic characterization of the lowest II and S bending states of ArHCN
    Drucker, S. et al. | 1993
    5184
    Reinvestigation of the HCP electronic spectrum- Experimental determination of Do for the X state and observation of hyperfine quantum beats in the B state
    Mason, Martin A. et al. | 1993
    5184
    Reinvestigation of the HCP electronic spectrum: Experimental determination of D0 for the X˜ state and observation of hyperfine quantum beats in the B˜ state
    Mason, Martin A. / Lehmann, Kevin K. et al. | 1993
    5191
    Ouantum dynamics of overtone relaxation in benzene. III Spectra and dynamics for relaxation from CH(v= 3)
    Wyatt, Robert E. et al. | 1993
    5191
    Quantum dynamics of overtone relaxation in benzene. III. Spectra and dynamics for relaxation from CH(v=3)
    Wyatt, Robert E. / Iung, Christophe et al. | 1993
    5207
    Highly vibrationally excited HCN/HNC: Eigenvalues, wave functions, and stimulated emission pumping spectra
    Bentley, Joseph A. / Huang, Chang‐Ming / Wyatt, Robert E. et al. | 1993
    5222
    Theoretical spin–rovibronic 2A1(Πu)–2B1 spectrum of the H2O+, HDO+, and D2O+ cations
    Brommer, Matthias / Weis, Bernhard / Follmeg, Bernd / Rosmus, Pavel / Carter, Stuart / Handy, Nicholas C. / Werner, Hans‐Joachim / Knowles, Peter J. et al. | 1993
    5222
    Theoretical spin-rovibronic 2A1(IIU)-2B, spectrum of the H2O+, HDO+, and D2O+ cations
    Brommer, Matthias et al. | 1993
    5235
    Nuclear hyperfine interactions and dynamic state of H2O in Ar–H2O
    Germann, T. C. / Gutowsky, H. S. et al. | 1993
    5239
    Rotational distributions of molecular ions following core excitation and decay
    Mahalingam, M. / Lee, K. / Hanson, D. M. et al. | 1993
    5242
    Auger electron spectroscopy of molecules: Theory for spin polarization following photoabsorption in rotating linear molecules
    Chandra, N. / Sen, S. et al. | 1993
    5259
    Photoacoustic Fourier transform infrared spectroscopy of gases: A nonequilibrium approach
    Huang, Jingbing / Urban, Marek W. et al. | 1993
    5269
    Photoelectron spectroscopy of rare gas dimers revisited: Vibrationally resolved photoelectron spectrum of argon dimer
    Pradeep, T. / Niu, B. / Shirley, D. A. et al. | 1993
    5276
    Fluorescence properties of submonolayers of rhodamine 6G in front of a mirror
    Cnossen, Gerard / Drabe, Karel E. / Wiersma, Douwe A. et al. | 1993
    5281
    Solvation of Hg(3P1) in the HgArn clusters through resonant enhanced multiphoton ionization: Evidence for nonadditive effects in the excited state potentials
    Martrenchard‐Barra, S. / Jouvet, C. / Lardeux‐Dedonder, C. / Solgadi, D. et al. | 1993
    5290
    Microwave spectra of the D2+ and HD+ ions near their dissociation limits
    Carrington, Alan / Leach, Christine A. / Marr, Andrew J. / Moss, Richard E. / Pyne, Christopher H. / Steimle, Timothy C. et al. | 1993
    5302
    Approximations for the inertial defects of planar molecules
    Watson, James K. G. et al. | 1993
    5310
    Far infrared absorption by electrolyte solutions
    Dodo, Taro / Sugawa, Masao / Nonaka, Eiji et al. | 1993
    5314
    Nonlinear response functions for birefringence and dichroism measurements in condensed phases
    Cho, Minhaeng / Fleming, Graham R. / Mukamel, Shaul et al. | 1993
    5327
    van der Waals rovibration levels and the high resolution spectrum of the argon–benzene dimer
    van der Avoird, Ad et al. | 1993
    5337
    Nonadditive intermolecular forces from the spectroscopy of van der Waals trimers: Calculations on Ar2–HCl
    Cooper, Adam R. / Hutson, Jeremy M. et al. | 1993
    5352
    An investigation of three‐body effects in intermolecular forces. III. Far infrared laser vibration–rotation–tunneling spectroscopy of the lowest internal rotor states of Ar2HCl
    Elrod, M. J. / Loeser, J. G. / Saykally, R. J. et al. | 1993
    5362
    The ultraviolet photochemistry of diacetylene: Direct detection of primary products of the metastable C4H*2 + C4H2 reaction
    Bandy, Ralph E. / Lakshminarayan, Chitra / Frost, Rex K. / Zwier, Timothy S. et al. | 1993
    5375
    Photodissociation and vibrational relaxation of I2− in ethanol
    Kliner, Dahv A. V. / Alfano, Joseph C. / Barbara, Paul F. et al. | 1993
    5390
    Electron‐temperature dependence of the recombination of H3O+(H2O)n ions with electrons
    Johnsen, R. et al. | 1993
    5396
    Quantum dynamics of van der Waals clusters: Model results for He2Cl2 and Ne2Cl2 fragmentation
    Le Que´re´, Fre´de´ric / Gray, Stephen K. et al. | 1993
    5408
    The fluorescence action spectra of some saturated hydrocarbon liquids for excitation energies above and below their ionization thresholds
    Ostafin, Agnes E. / Lipsky, Sanford et al. | 1993
    5419
    Calculations of inelastic collisions of excited states of Xe with He and Ar
    Hickman, A. P. / Huestis, D. L. / Saxon, R. P. et al. | 1993
    5431
    Photoinduced charge‐transfer dissociation in van der Waals complexes. II. Na2...ClCH3, Na2...(ClCH3)2, and Na...FPh
    Liu, Kun / Polanyi, John C. / Yang, Shihe et al. | 1993
    5444
    Observation of electronically excited states of tetraoxygen
    Helm, H. / Walter, C. W. et al. | 1993
    5450
    Size‐dependent photodissociation cross sections for Sr+(NH3)n, n=3–6: Rydberg state formation and electron transfer
    Donnelly, S. G. / Farrar, J. M. et al. | 1993
    5460
    Laser‐induced gratings in free jets. I. Spectroscopy of predissociating NO2
    Butenhoff, Thomas J. / Rohlfing, Eric A. et al. | 1993
    5460
    Laser-induced gratings in free jets. I. Spectroscopy of predissociaffng NO2
    Butenhoff, Thomas J. et al. | 1993
    5469
    Laser‐induced gratings in free jets. II. Photodissociation dynamics via photofragment transient gratings
    Butenhoff, Thomas J. / Rohlfing, Eric A. et al. | 1993
    5477
    Molecular dynamics‐modified neglect of diatomic overlap study of the thermal isomerization mechanism from cis to trans form in polyacetylene
    Lombardo, G. M. / Piccitto, G. / Pucci, R. et al. | 1993
    5486
    Approximate phase‐space transport theory for vibrational predissociation
    Buchachenko, A. A. / Stepanov, N. F. et al. | 1993
    5499
    Vibrational and rotational relaxation times of solvated molecular ions
    Li, M. / Owrutsky, J. / Sarisky, M. / Culver, J. P. / Yodh, A. / Hochstrasser, R. M. et al. | 1993
    5508
    Nonadiabatic effects in the photodissociation of H2S in the first absorption band: An ab initio study
    Heumann, Bernd / Weide, Klaus / Du¨ren, Rudolf / Schinke, Reinhard et al. | 1993
    5526
    Simulations of the NO+NH3 and NO+H2 reactions on Pt(100): Steady state and oscillatory kinetics
    Lombardo, S. J. / Fink, T. / Imbihl, R. et al. | 1993
    5540
    Critical evaluation of some computational approaches to the problem of basis set superposition error
    Gutowski, Maciej / Chal&slash;asin´ski, Grzegorz et al. | 1993
    5555
    Effective core potential methods for the lanthanides
    Cundari, Thomas R. / Stevens, Walter J. et al. | 1993
    5566
    The COS2 potential energy surface: Aspects of the lowest singlet and triplet potential energy surfaces for the reaction of oxygen atoms with carbon disulfide
    Froese, Robert D. J. / Goddard, John D. et al. | 1993
    5579
    On the stability of the one‐electron bond
    Hogreve, H. et al. | 1993
    5595
    A comparison of calculated and experimental hyperpolarizabilities for acetonitrile in gas and liquid phases
    Sta¨helin, M. / Moylan, C. R. / Burland, D. M. / Willetts, A. / Rice, J. E. / Shelton, D. P. / Donley, E. A. et al. | 1993
    5604
    Tight‐binding approximation for semi‐infinite solids. Application of a transform method and of delta function normalization
    Marcus, R. A. et al. | 1993
    5612
    The performance of a family of density functional methods
    Johnson, Benny G. / Gill, Peter M. W. / Pople, John A. et al. | 1993
    5627
    Ab initio investigation of potential‐energy surfaces involved in the photophysics of benzene and pyrazine
    Sobolewski, A. L. / Woywod, C. / Domcke, W. et al. | 1993
    5642
    High precision atomic computations from finite element techniques: Second‐order correlation energies of rare gas atoms
    Flores, Jesu´s R. et al. | 1993
    5648
    Density‐functional thermochemistry. III. The role of exact exchange
    Becke, Axel D. et al. | 1993
    5653
    Methyl rotational potentials and transferable pair potentials in toluene
    Prager, M. / Monkenbusch, M. / Ibberson, R. M. / David, W. I. F. / Cavagnat, D. et al. | 1993
    5662
    Henry’s law constant for diatomic and polyatomic Lennard‐Jones molecules
    Ghonasgi, D. / Llano‐Restrepo, M. / Chapman, W. G. et al. | 1993
    5668
    Effect of three‐body forces on the statics and dynamics of SF6–(Rg)n and (Rg)13 clusters
    Chartrand, Darryl J. / LeRoy, Robert J. / Kumar, Ashok / Meath, William J. et al. | 1993
    5679
    A quantum molecular dynamics simulation of an excess electron in methanol
    Zhu, Jianjun / Cukier, R. I. et al. | 1993
    5694
    Structure and dynamics in hexagonal ice: A molecular dynamics simulation with an ab initio polarizable and flexible potential
    Sciortino, Francesco / Corongiu, Giorgina et al. | 1993
    5701
    Simple model of dehydration transitions in lamellar systems, such as lipid membranes
    Cevc, G. / Kornyshev, A. A. et al. | 1993
    5713
    Time dependent nucleation. II. A semiclassical approach
    Demeio, Lucio / Shizgal, Bernie et al. | 1993
    5720
    Structure and dynamics of model metal clusters
    Uppenbrink, Julia / Wales, David J. et al. | 1993
    5734
    A variational model for the thermodynamical and structural properties of impurities in low temperature solids
    Li, Daohui / Voth, Gregory A. et al. | 1993
    5747
    Rescaled mean spherical approximation for a colloidal suspension confined in a planar slit
    Gonza´lez‐Mozuelos, P. et al. | 1993
    5756
    Inclusion of nonequilibrium continuum solvation effects in variational transition state theory
    Truhlar, Donald G. / Schenter, Gregory K. / Garrett, Bruce C. et al. | 1993
    5771
    Experimental measurement of stochastic potentials and relative stabilities in a bistable chemical system
    Hjelmfelt, A. / Schneider, F. W. et al. | 1993
    5777
    Analytical approach to molecular liquids. V. Symmetric dissociative dipolar dumbbells with the bonding length σ/3≤L≤σ/2 and related systems
    Zhou, Yaoqi / Stell, George et al. | 1993
    5777
    Analytical approach to molecular liquids. V. Symmetric dissociative dipolar dumbbells with the bonding length o-3
    Zhou, Yaoqi et al. | 1993
    5788
    Equation of state for the soft‐sphere fluid from a direct summation of the virial series
    Maeso, M. J. / Solana, J. R. et al. | 1993
    5793
    Simulations of solvent effects on confined electrolytes
    Zhang, Lianrui / Davis, H. Ted / White, Henry S. et al. | 1993
    5800
    The dynamics of H2 dissociation on Cu and Ni surfaces. Mixed quantum‐classical studies with all degrees of freedom
    Gru¨neich, Armin / Cruz, Astrid J. / Jackson, Bret et al. | 1993
    5809
    Rotator phases of the normal alkanes: An x‐ray scattering study
    Sirota, E. B. / King, H. E. / Singer, D. M. / Shao, Henry H. et al. | 1993
    5825
    Infrared external reflection spectroscopy of adsorbates on dielectric substrates: Determining adsorbate orientation in Langmuir monolayers
    Buontempo, Joseph T. / Rice, Stuart A. et al. | 1993
    5835
    Infrared external reflection spectroscopic studies of phase transitions in Langmuir monolayers of heneicosanol
    Buontempo, Joseph T. / Rice, Stuart A. et al. | 1993
    5847
    Nuclear magnetic relaxation spectroscopy of polymers and anomalous segment diffusion. Reorientations mediated by translational displacements
    Kimmich, Rainer / Weber, Hans Werner et al. | 1993
    5855
    Structure of benzene and phenol chemisorbed on Ni{110}
    Bu, H. / Bertrand, P. / Rabalais, J. W. et al. | 1993
    5863
    The relation between macroscopic quantities and the solid–fluid interfacial structure
    Liu, Xiang‐Yang / Bennema, P. et al. | 1993
    5873
    Simulations of electrorheological and particle mixture suspensions: Agglomerate and layer structures
    Melrose, J. R. / Heyes, D. M. et al. | 1993
    5887
    Angular distributions of sputtered zirconium atoms
    Whitaker, T. J. / Li, Aijun / Jones, P. L. / Watts, R. O. et al. | 1993
    5899
    Exciton transport and degenerate four wave mixing in topologically disordered systems
    Wang, N. / Leegwater, J. A. / Mukamel, S. et al. | 1993
    5912
    Surface plasmon enhanced Raman spectroscopy with HS(CH2)21OH on different metals
    Nemetz, Axel / Fischer, Thomas / Ulman, Abraham / Knoll, Wolfgang et al. | 1993
    5920
    Mechanism of quasi‐one‐dimensional electronic conductivity in discotic liquid crystals
    Boden, N. / Bushby, R. J. / Clements, J. et al. | 1993
    5932
    Sticking and reaction of O2 on a potassium covered graphite surface
    Sjo¨vall, P. / Kasemo, B. et al. | 1993
    5938
    Photochemistry of adsorbed molecules. XI. Charge-transfer photodissociation and photoreaction in chloromethanes on Ag(III)
    Dixon-Warren, St J. et al. | 1993
    5938
    Photochemistry of adsorbed molecules. XI. Charge‐transfer photodissociation and photoreaction in chloromethanes on Ag(111)
    Dixon‐Warren, St. J. / Jensen, E. T. / Polanyi, J. C. et al. | 1993
    5954
    Photochemistry of adsorbed molecules. XII. Photoinduced ion–molecule reactions at a metal surface for CH3X/RCl/Ag(111) (X=Br, I)
    Dixon‐Warren, St. J. / Heyd, D. V. / Jensen, E. T. / Polanyi, J. C. et al. | 1993
    5961
    Adsorbed chain‐stretched coil: An unusual phase transition
    Gorbunov, A. A. / Skvortsov, A. M. et al. | 1993
    5971
    Photochemical hydrogenation of methyl radicals on Pt(111)
    Ukraintsev, V. A. / Harrison, I. et al. | 1993
    5974
    A theory for calculating the surface‐adsorbate bond dissociation energy from collision‐induced desorption threshold measurements
    Szulczewski, Gregory / Levis, Robert J. et al. | 1993
    5978
    Total and partial decay widths in vibrational predissociation of HF dimer
    Zhang, Dong H. / Zhang, John Z. H. et al. | 1993
    5982
    The experimental determination of vibrational transition moments for HF dimer
    Laush, Curtis / Lisy, James M. / Huisken, Friedrich / Kulcke, Axel et al. | 1993
    5985
    High‐resolution infrared spectroscopy of DF trimer: A cyclic ground state structure and DF stretch induced intramolecular vibrational coupling
    Suhm, Martin A. / Farrell, John T. / Ashworth, Stephen H. / Nesbitt, David J. et al. | 1993
    5990
    The 480 nm system of Cs2 studied in a very cold molecular beam: Direct observation of a new E‘ and the ion‐pair states
    Kim, Bongsoo / Yoshihara, Keitaro et al. | 1993
    5993
    Direct observation of the simultaneous transfer of vibrational energy and charge in the 15N2+(v)+14N2 reaction
    Frost, Michael J. / Kato, Shuji / Bierbaum, Veronica M. / Leone, Stephen R. et al. | 1993
    5996
    Ultrafast transient‐absorption spectroscopy of the aqueous solvated electron
    Alfano, Joseph C. / Walhout, P. K. / Kimura, Y. / Barbara, Paul F. et al. | 1993
    5999
    Erratum: Evaluation of thermal rate constants in the eigenbasis of a Hamiltonian with an optical potential [J. Chem. Phys. 97, 5465 (1992)]
    Brown, David / Light, J. C. et al. | 1993
    5999
    Erratum: Calculation of nuclear magnetic shieldings. VIII. Gauge invariant many‐body perturbation method [J. Chem. Phys. 96, 2039 (1992)]
    Fukui, H. / Miura, K. / Matsuda, H. et al. | 1993
    5999
    Erratum: Electronic spectrum of jet‐cooled 3‐chlorotropolone. Proton tunneling in the S1 state [J. Chem. Phys. 95, 4802 (1991)]
    Tsuji, Takeshi / Sekiya, Hiroshi / Nishimura, Yukio / Mori, Akira / Takeshita, Hitoshi et al. | 1993
    6000
    Author Index
    | 1993

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