Calculation of accurate permanent dipole moments of the lowest 1,3Σ+ states of heteronuclear alkali dimers using extended basis sets (English)
National licence
- New search for: Aymar, M.
- New search for: Dulieu, O.
- New search for: Aymar, M.
- New search for: Dulieu, O.
In:
The Journal of Chemical Physics
;
122
, 20
;
204302-
;
2005
- Article (Journal) / Electronic Resource
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Title:Calculation of accurate permanent dipole moments of the lowest 1,3Σ+ states of heteronuclear alkali dimers using extended basis sets
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Contributors:Aymar, M. ( author ) / Dulieu, O. ( author )
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Published in:The Journal of Chemical Physics ; 122, 20 ; 204302-
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Publisher:
- New search for: American Institute of Physics
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Publication date:2005-05-22
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Size:9 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 122, Issue 20
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.
- 204101
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Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenesChan, Garnet Kin-Lic / Van Voorhis, Troy et al. | 2005
- 204102
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An improved density matrix functional by physically motivated repulsive correctionsGritsenko, Oleg / Pernal, Katarzyna / Baerends, Evert Jan et al. | 2005
- 204103
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The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetryWang, Fan / Ziegler, Tom / van Lenthe, Erik / van Gisbergen, Stan / Baerends, Evert Jan et al. | 2005
- 204104
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Rosenbluth-sampled nonequilibrium work method for calculation of free energies in molecular simulationWu, Di / Kofke, David A. et al. | 2005
- 204105
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Non-Fickian interdiffusion of dynamically asymmetric species: A molecular-dynamics studyYaneva, Jacqueline / Du¨nweg, Burkhard / Milchev, Andrey et al. | 2005
- 204106
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Improved importance sampling distribution for rate constant calculationMella, Massimo et al. | 2005
- 204107
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Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformationsNeese, Frank / Wolf, Alexander / Fleig, Timo / Reiher, Markus / Hess, Bernd Artur et al. | 2005
- 204108
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Variational calculation of vibrational linear and nonlinear optical propertiesTorrent-Sucarrat, Miquel / Luis, Josep M. / Kirtman, Bernard et al. | 2005
- 204109
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Ab initio calculation of bowl, cage, and ring isomers of C20 and C20−An, Wei / Gao, Yi / Bulusu, Satya / Zeng, X. C. et al. | 2005
- 204110
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Momentum-space properties from coordinate-space electron densityHarbola, Manoj K. / Zope, Rajendra R. / Kshirsagar, Anjali / Pathak, Rajeev K. et al. | 2005
- 204111
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Relativistic effective valence shell Hamiltonian method: Excitation and ionization energies of heavy metal atomsChaudhuri, Rajat K. / Freed, Karl F. et al. | 2005
- 204301
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UV photodissociation of the van der Waals dimer (CH3I)2 revisited: Pathways giving rise to ionic featuresVidma, Konstantin V. / Baklanov, Alexey V. / Khvorostov, Evgeny B. / Ishchenko, Valerii N. / Kochubei, Sergei A. / Eppink, Andre´ T. J. B. / Chestakov, Dmitri A. / Parker, David H. et al. | 2005
- 204302
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Calculation of accurate permanent dipole moments of the lowest 1,3S+ states of heteronuclear alkali dimers using extended basis setsAymar, M. et al. | 2005
- 204302
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Calculation of accurate permanent dipole moments of the lowest 1,3Σ+ states of heteronuclear alkali dimers using extended basis setsAymar, M. / Dulieu, O. et al. | 2005
- 204303
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Pseudorotation motion in tetrahydrofuran: An ab initio studyRayo´n, Vi´ctor M. / Sordo, Jose A. et al. | 2005
- 204304
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Anion of the formic acid dimer as a model for intermolecular proton transfer induced by a π* excess electronBachorz, Rafał A. / Haran´czyk, Maciej / Da&Phook;bkowska, Iwona / Rak, Janusz / Gutowski, Maciej et al. | 2005
- 204304
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Anion of the formic acid dimer as a model for intermolecular proton transfer induced by a p* excess electronBachorz, Rafal A. et al. | 2005
- 204305
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Theoretical study on germanium cyanide radical GeCN and its ionsWang, Qiang / Ding, Yi-hong / Sun, Chia-chung et al. | 2005
- 204306
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Calculation of the τ dependence of the vibration–internal rotation–overall rotation interactions in CH3OH from molecular structure and molecular dynamicsQuade, C. Richard et al. | 2005
- 204306
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Calculation of the t dependence of the vibration-internal rotation-overall rotation interactions in CH3OH from molecular structure and molecular dynamicsQuade, C.Richard et al. | 2005
- 204307
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Ab initio potential-energy surface for the reaction Ca+HCl→CaCl+HVerbockhaven, Gilles / Sanz, Cristina / Groenenboom, Gerrit C. / Roncero, Octavio / van der Avoird, Ad et al. | 2005
- 204308
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Low temperature pressure broadening of OCS by HeRoss, Kenneth A. / Willey, Daniel R. et al. | 2005
- 204309
-
Redshift and blueshift of the Ar–H vibrational stretching frequency in complexes of FArH and acetyleneMcDowell, Sean A. C. et al. | 2005
- 204310
-
Ab initio multireference configuration-interaction theoretical study on the low-lying spin states in binuclear transition-metal complex: Magnetic exchange of [(NH3)5Cr(μ-OH)Cr(NH3)5]5+ and [Cl3FeOFeCl3]2−Wang, Bingwu / Wei, Haiyan / Wang, Mingwei / Chen, Zhida et al. | 2005
- 204310
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Ab initio multireference configuration-interaction theoretical study on the low-lying spin states in binuclear transition-metal complex: Magnetic exchange of ((NH3)5Cr((micro)-OH)Cr(NH3)5)5+ and (Cl3FeOFeCl3)2-Wang, Bingwu et al. | 2005
- 204311
-
Ionization energy measurements and electronic spectra for ThOGoncharov, Vasiliy / Han, Jiande / Kaledin, Leonid A. / Heaven, Michael C. et al. | 2005
- 204312
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Detection of O(3PJ) atoms formed by reaction, Al+O2→ AlO+O under crossed-beam conditionIshida, Masayuki / Higashiyama, Tomohiko / Matsumoto, Yoshiteru / Honma, Kenji et al. | 2005
- 204313
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Experimental and theoretical investigations of the reactions NH(X3S-)+D(2S)->ND(X3S-)+H(2S) and NH(X3S-)+D(2S)->N(4S)+HD(X1Sg+)Qu, Z.-W. et al. | 2005
- 204313
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Experimental and theoretical investigations of the reactions NH(X 3Σ−)+D(2S)→ND(X 3Σ−)+H(2S) and NH(X 3Σ−)+D(2S)→N(4S)+HD(X 1Σg+)Qu, Z.-W. / Zhu, H. / Schinke, R. / Adam, L. / Hack, W. et al. | 2005
- 204314
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Ab initio molecular-orbital study of structures and energetics of Si3H3 neutral and anionSaitoh, Toshiaki / Naoe, Toshimasa / Ikuta, Shigeru et al. | 2005
- 204315
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Theoretical characterization of structures and energies of benzene–(H2S)n and (H2S)n (n=1–4) clustersHermida-Ramo´n, Jose M. / Cabaleiro-Lago, Enrique M. / Rodri´guez-Otero, Jesu´s et al. | 2005
- 204316
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Adiabatic squeezing of molecular wave packets by laser pulsesChang, Bo Y. / Lee, Sungyul / Sola, Ignacio R. / Santamari´a, Jesu´s et al. | 2005
- 204317
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Higher order (A+E)⊗e pseudo-Jahn–Teller couplingEisfeld, Wolfgang / Viel, Alexandra et al. | 2005
- 204317
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Higher order (A+E)otimese pseudo-Jahn-Teller couplingEisfeld, Wolfgang et al. | 2005
- 204318
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Collision-induced nonadiabatic transitions in the second-tier ion-pair states of iodine molecule: Experimental and theoretical study of the I2(f0g+) collisions with rare gas atomsAkopyan, M. E. / Novikova, I. Yu. / Poretsky, S. A. / Pravilov, A. M. / Smolin, A. G. / Tscherbul, T. V. / Buchachenko, A. A. et al. | 2005
- 204319
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Negative ions of ethylene sulfiteRobertson, W. D. / Hammer, N. I. / Bartmess, J. E. / Compton, R. N. / Diri, K. / Jordan, K. D. et al. | 2005
- 204320
-
Isotope effects in the photofragmentation of symmetric molecules: The branching ratio of OD/OH in waterHenriksen, Niels E. / Mo&slash;ller, Klaus B. / Engel, Volker et al. | 2005
- 204321
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C2H+H2CO: A new route for formaldehyde removalDong, Hao / Ding, Yi-hong / Sun, Chia-chung et al. | 2005
- 204322
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On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit levelDa&Phook;bkowska, Iwona / Jurecˇka, Petr / Hobza, Pavel et al. | 2005
- 204323
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Origin of methyl torsional barrier in 1-methyl-2-(1H)-pyridonePradhan, B. / Singh, Bhanu P. / Nandi, Chayan K. / Chakraborty, T. / Kundu, T. et al. | 2005
- 204324
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Geometric phase effects in the H+H2 reaction: Quantum wave-packet calculations of integral and differential cross sectionsJuanes-Marcos, Juan Carlos / Althorpe, Stuart C. et al. | 2005
- 204325
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Electronic structure, reactivity, and spectroscopy of dihydrides of group-IB metalsGuitou-Guichemerre, M. / Chambaud, G. et al. | 2005
- 204326
-
Exploring excited-state hydrogen atom transfer along an ammonia wire cluster: Competitive reaction paths and vibrational mode selectivityTanner, Christian / Manca, Carine / Leutwyler, Samuel et al. | 2005
- 204327
-
Vibronic coupling in the excited cationic states of ethylene: Simulation of the photoelectron spectrum between 12 and 18 eVHazra, Anirban / Nooijen, Marcel et al. | 2005
- 204328
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Ionization potentials of small lithium clusters (Lin) and hydrogenated lithium clusters (LinH)Wheeler, Steven E. / Schaefer, Henry F. et al. | 2005
- 204501
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Mechanism for singular behavior in vibrational spectra of topologically disordered systems: Short-range attractionsWu, Ten-Ming / Chang, S. L. / Tsai, K. H. et al. | 2005
- 204502
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Formation of Liesegang patterns in the presence of an electric fieldBena, I. / Droz, M. / Ra´cz, Z. et al. | 2005
- 204503
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Predicting equilibrium structures in freezing processesGottwald, Dieter / Kahl, Gerhard / Likos, Christos N. et al. | 2005
- 204504
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Kinetics of fluorescence quenching for electron transfer and for energy transfer: Molecular dynamics tests for spherical moleculesLitniewski, Marek / Gorecki, Jerzy et al. | 2005
- 204505
-
Controlled subnanosecond isomerization of HCN to CNH in solutionGong, Jiangbin / Ma, Ao / Rice, Stuart A. et al. | 2005
- 204506
-
Anomalous volumetric behavior of water-hexane and water-decane mixtures in the vicinity of the critical region as studied by infrared spectroscopyIshikawa, Yuki / Arai, Sigenori / Furutaka, Seiya / Ikawa, Shun-ichi et al. | 2005
- 204507
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Time-resolved measurements of the structure of water at constant densityLindenberg, A. M. / Acremann, Y. / Lowney, D. P. / Heimann, P. A. / Allison, T. K. / Matthews, T. / Falcone, R. W. et al. | 2005
- 204508
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Solvatochromic behavior of phenol blue in CO2+ethanol and CO2+n-pentane mixtures in the critical region and local composition enhancementChen, Jiawei / Shen, Dong / Wu, Weize / Han, Buxing / Wang, Bo / Sun, Donghai et al. | 2005
- 204509
-
Temperature dependence of homogeneous nucleation rates for water: Near equivalence of the empirical fit of Wo¨lk and Strey, and the scaled nucleation modelHale, Barbara N. et al. | 2005
- 204509
-
Temperature dependence of homogeneous nucleation rates for water: Near equivalence of the empirical fit of Wölk and Strey, and the scaled nucleation modelHale, Barbara N. et al. | 2005
- 204510
-
Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamicsSit, P. H.-L. / Marzari, Nicola et al. | 2005
- 204511
-
A computational study of hydration, solution structure, and dynamics in dilute carbohydrate solutionsLee, Sau Lawrence / Debenedetti, Pablo G. / Errington, Jeffrey R. et al. | 2005
- 204512
-
Computer simulation study of metastable ice VII and amorphous phases obtained by its meltingSlova´k, Jan / Tanaka, Hideki et al. | 2005
- 204701
-
Projection of two-dimensional diffusion in a narrow channel onto the longitudinal dimensionKalinay, P. / Percus, J. K. et al. | 2005
- 204702
-
Switching in organic devices caused by nanoscale Schottky barrier patchesKunardi, Linda / Troadec, Cedric / Chandrasekhar, N. et al. | 2005
- 204703
-
The wetting-dewetting transition of monolayer water on a hydrophobic metal surface observed by surface-state resonant second-harmonic generationDounce, Susan M. / Jen, Shih-Hui / Yang, Minchul / Dai, Hai-Lung et al. | 2005
- 204704
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Water formation reaction on Pt(111): Role of the proton transferNagasaka, Masanari / Kondoh, Hiroshi / Ohta, Toshiaki et al. | 2005
- 204705
-
Structural analysis of the reconstructed Si(001)-C surfacePark, J. Y. / Seo, J. H. / Whang, C. N. / Kim, S. S. / Choi, D. S. / Chae, K. H. et al. | 2005
- 204706
-
Molecular sieve valves driven by adsorbate-adsorbate interactions: Hysteresis in permeation of microporous membranesSnyder, M. A. / Vlachos, D. G. et al. | 2005
- 204707
-
Chemisorption and diffusion of hydrogen on surface and subsurface sites of flat and stepped nickel surfacesBhatia, Bhawna / Sholl, David S. et al. | 2005
- 204708
-
Condensation and relaxation/transformation of dense t-ZrO2 nanoparticlesTsai, Meng-Hsiu / Chen, Shuei-Yuan / Shen, Pouyan et al. | 2005
- 204709
-
Modeling of configurations and third-order nonlinear optical properties of methyl silsesquioxanesShen, J. / Cheng, W.-D. / Wu, D.-S. / Li, X.-D. / Lan, Y.-Z. / Zhang, H. / Gong, Y.-J. / Li, F.-F. / Huang, S.-P. et al. | 2005
- 204710
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Self-diffusion of molecular hydrogen in clathrasils compared: Dodecasil 3C versus sodalitevan den Berg, A. W. C. / Flikkema, E. / Jansen, J. C. / Bromley, S. T. et al. | 2005
- 204711
-
Investigating the properties of supported vesicular layers on titanium dioxide by quartz crystal microbalance with dissipation measurementsReviakine, Ilya / Rossetti, Fernanda F. / Morozov, Alexander N. / Textor, Marcus et al. | 2005
- 204712
-
Kinetic modeling of ion conduction in KcsA potassium channelMafe´, Salvador / Pellicer, Julio / Cervera, Javier et al. | 2005
- 204713
-
Intrinsically biased electrocapacitive catalysisSheehan, D. P. / Seideman, T. et al. | 2005
- 204901
-
Artifacts in dynamical simulations of coarse-grained model lipid bilayersJakobsen, Ask F. / Mouritsen, Ole G. / Besold, Gerhard et al. | 2005
- 204902
-
Long-range many-body polyelectrolyte bridging interactionsPodgornik, Rudi / Saslow, Wayne M. et al. | 2005
- 204903
-
Polymer-centered theory in comparison with surfactant-centered theory: A lattice Monte Carlo studyBehjatmanesh-Ardakani, Reza et al. | 2005
- 204904
-
Charge transfer in DNA: Hole charge is confined to a single base pair due to solvation effectsVoityuk, Alexander A. et al. | 2005
- 204905
-
Simulated annealing study of morphological transitions of diblock copolymers in solutionSun, Pingchuan / Yin, Yuhua / Li, Baohui / Chen, Tiehong / Jin, Qinghua / Ding, Datong / Shi, An-Chang et al. | 2005
- 204906
-
Atomistic molecular-dynamics simulations of the size and shape of polyethylene in hexane at infinite dilutionZifferer, Gerhard / Kornherr, Andreas et al. | 2005
- 204907
-
Mesoscopic simulation of the crossing dynamics at an entanglement point of surfactant threadlike micellesYamamoto, Satoru / Hyodo, Shi-aki et al. | 2005
- 206101
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Selection of temperature intervals for parallel-tempering simulationsKone, Aminata / Kofke, David A. et al. | 2005
- 209901
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Erratum: "An ab initio calculation of the anisotropic hyperfine coupling constants in the low-lying vibronic levels of the X2P electronic state of CCCH" (J. Chem. Phys. 121, 12361 (2004))Mladenovic@4, Milena et al. | 2005
- 209901
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Erratum: “An ab initio calculation of the anisotropic hyperfine coupling constants in the low-lying vibronic levels of the X 2Π electronic state of CCCH” [J. Chem. Phys. 121, 12361 (2004)]Mladenovic´, Milena / Peric´, Miljenko / Engels, Bernd et al. | 2005
- 209902
-
Erratum: “Highly entangled polymer primitive chain network simulations based on dynamic tube dilation” [J. Chem. Phys. 121, 12650 (2004)]Yaoita, Takatoshi / Isaki, Takeharu / Masubuchi, Yuichi / Watanabe, Hiroshi / Ianniruberto, Giovanni / Greco, Francesco / Marrucci, Giuseppe et al. | 2005