Theoretical investigation of excited states of C3 (English)
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- New search for: Terentyev, A.
- New search for: Scholz, R.
- New search for: Schreiber, M.
- New search for: Seifert, G.
- New search for: Terentyev, A.
- New search for: Scholz, R.
- New search for: Schreiber, M.
- New search for: Seifert, G.
In:
The Journal of Chemical Physics
;
121
, 12
;
5767-5776
;
2004
- Article (Journal) / Electronic Resource
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Title:Theoretical investigation of excited states of C3
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Contributors:Terentyev, A. ( author ) / Scholz, R. ( author ) / Schreiber, M. ( author ) / Seifert, G. ( author )
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Published in:The Journal of Chemical Physics ; 121, 12 ; 5767-5776
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Publisher:
- New search for: American Institute of Physics
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Publication date:2004-09-22
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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 121, Issue 12
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.
- 5563
-
On the role of van der Waals interaction in chemical reactions at low temperaturesBalakrishnan, N. et al. | 2004
- 5567
-
Optical properties of singly charged conjugated oligomers: A coupled-cluster equation of motion studyYe, A. / Shuai, Z. / Kwon, O. / Bre´das, J. L. / Beljonne, D. et al. | 2004
- 5579
-
Phase-space invariants for aggregates of particles: Hyperangular momenta and partitions of the classical kinetic energyAquilanti, Vincenzo / Lombardi, Andrea / Sevryuk, Mikhail B. et al. | 2004
- 5590
-
Generalized simulated tempering realized on expanded ensembles of non-Boltzmann weightsKim, Jae Gil / Fukunishi, Yoshifumi / Kidera, Akinori / Nakamura, Haruki et al. | 2004
- 5602
-
Geometric view of the thermodynamics of adsorption at a line of three-phase contactDjikaev, Y. / Widom, B. et al. | 2004
- 5611
-
Finite size scaling for the atomic Shannon-information entropyShi, Qicun / Kais, Sabre et al. | 2004
- 5618
-
Relativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theoryFilatov, Michael / Cremer, Dieter et al. | 2004
- 5623
-
Degeneracy in discrete variable representations: General considerations and application to the multiconfigurational time-dependent Hartree approachvan Harrevelt, Rob / Manthe, Uwe et al. | 2004
- 5629
-
Truncation of the correlation consistent basis sets: An effective approach to the reduction of computational cost?Mintz, Benjamin / Lennox, Kristin P. / Wilson, Angela K. et al. | 2004
- 5635
-
Using molecular similarity to construct accurate semiempirical electronic structure theoriesJanesko, Benjamin G. / Yaron, David et al. | 2004
- 5646
-
Normal mode analysis using the driven molecular dynamics method. II. An application to biological macromoleculesKaledin, Martina / Brown, Alex / Kaledin, Alexey L. / Bowman, Joel M. et al. | 2004
- 5654
-
A semiempirical generalized gradient approximation exchange-correlation functionalKeal, Thomas W. / Tozer, David J. et al. | 2004
- 5661
-
Ab initio study of AmCl+: f–f spectroscopy and chemical bindingTilson, Jeffrey L. / Naleway, Conrad / Seth, Michael / Shepard, Ron / Wagner, Albert F. / Ermler, Walter C. et al. | 2004
- 5676
-
Femtosecond study of Cu(H2O) dynamicsMuntean, Felician / Taylor, Mark S. / McCoy, Anne B. / Lineberger, W. Carl et al. | 2004
- 5688
-
A theoretical and computational study of the anion, neutral, and cation Cu(H2O) complexesTaylor, Mark S. / Muntean, Felician / Lineberger, W. Carl / McCoy, Anne B. et al. | 2004
- 5700
-
Dissociative recombination cross section and branching ratios of protonated dimethyl disulfide and N-methylacetamideAl-Khalili, A. / Thomas, R. / Ehlerding, A. / Hellberg, F. / Geppert, W. D. / Zhaunerchyk, V. / af Ugglas, M. / Larsson, M. / Uggerud, E. / Vedde, J. et al. | 2004
- 5709
-
Structure of the NaxClx+1−&hthinsp;(x=1–4) clusters via ab initio genetic algorithm and photoelectron spectroscopyAlexandrova, Anastassia N. / Boldyrev, Alexander I. / Fu, You-Jun / Yang, Xin / Wang, Xue-Bin / Wang, Lai-Sheng et al. | 2004
- 5720
-
High level ab initio study of the structure and vibrational spectra of HO2NO2Matthews, Jamie / Sinha, Amitabha / Francisco, Joseph S. et al. | 2004
- 5728
-
A computational study of the dihydrogen bonded complexes HBeH&cellip;HArF and HBeH&cellip;HKrFMcDowell, Sean A. C. et al. | 2004
- 5728
-
A computational study of the dihydrogen bonded complexes HBeHcentered ellipsisHArF and HBeHcentered ellipsisHKrFMcdowell, Sean A.C. et al. | 2004
- 5733
-
Core excitations of naphthalene: Vibrational structure versus chemical shiftsMinkov, I. / Gel’mukhanov, F. / Friedlein, R. / Osikowicz, W. / Suess, C. / O¨hrwall, G. / Sorensen, S. L. / Braun, S. / Murdey, R. / Salaneck, W. R. et al. | 2004
- 5740
-
A time-dependent wave packet study of the vibronic and spin-orbit interactions in the dynamics of Cl(2P)+H2→HCl(X˜&hthinsp;1Σg+)+H(2S) reactionGhosal, Subhas / Mahapatra, Susanta et al. | 2004
- 5740
-
A time-dependent wave packet study of the vibronic and spin-orbit interactions in the dynamics of Cl(2P)+H2->HCl(X@61Sg+)+H(2S) reactionGhosal, Subhas et al. | 2004
- 5754
-
A regularized inverted perturbation approach method: Potential energy curve of the 41Su+ state in Na2Grochola, A. et al. | 2004
- 5754
-
A regularized inverted perturbation approach method: Potential energy curve of the 4&hthinsp;1Σu+ state in Na2Grochola, A. / Kowalczyk, P. / Jastrzebski, W. / Pashov, A. et al. | 2004
- 5761
-
Spin–orbit ab initio study of alkyl halide dissociation via electronic curve crossingAjitha, D. / Wierzbowska, M. / Lindh, R. / Malmqvist, P. A. et al. | 2004
- 5767
-
Theoretical investigation of excited states of C3Terentyev, A. / Scholz, R. / Schreiber, M. / Seifert, G. et al. | 2004
- 5777
-
Ab initio study of the reactions of Ga(2P, 2S, and 2P) with silanePacheco-Sa´nchez, J. H. / Luna-Garcı´a, H. / Castillo, S. et al. | 2004
- 5783
-
The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO moleculeInfante, Ivan / Visscher, Lucas et al. | 2004
- 5789
-
The transition-state region of the O(3P)+O2(3Σg−) potential energy surfaceSchinke, Reinhard / Fleurat-Lessard, Paul et al. | 2004
- 5789
-
The transition-state region of the O(3P)+O2(3Sg-) potential energy surfaceSchinke, Reinhard et al. | 2004
- 5794
-
Vibrational energy relaxation of naphthalene in the S1 state in various gasesKimura, Y. / Abe, D. / Terazima, M. et al. | 2004
- 5801
-
The laser-induced fluorescence spectrum, Renner-Teller effect, and molecular quantum beats in the Ã2Pi-X@62Pi transition of the jet-cooled HCCSe free radicalHostutler, David A. et al. | 2004
- 5801
-
The laser-induced fluorescence spectrum, Renner–Teller effect, and molecular quantum beats in the A˜&hthinsp;2Πi-X˜&hthinsp;2Πi transition of the jet-cooled HCCSe free radicalHostutler, David A. / He, Sheng-Gui / Clouthier, Dennis J. et al. | 2004
- 5812
-
Angular distributions for the F+H2→HF+H reaction: The role of the F spin-orbit excited state and comparison with molecular beam experimentsTzeng, Yi-Ren / Alexander, Millard H. et al. | 2004
- 5821
-
Hyperfine structures of the 2&hthinsp;3Σg+, 3&hthinsp;3Σg+, and 4&hthinsp;3Σg+ states of Na2Liu, Yaoming / Li, Li / Lazarov, Guenadiy / Lazoudis, Angelos / Lyyra, A. Marjatta / Field, Robert W. et al. | 2004
- 5821
-
Hyperfine structures of the 23Sg+, 33Sg+, and 43Sg+ states of Na2Liu, Yaoming et al. | 2004
- 5828
-
Low-energy electron collisions with sulfur hexafluoride, SF6Winstead, C. / McKoy, V. et al. | 2004
- 5836
-
Excitations in photoactive molecules from quantum Monte CarloSchautz, Friedemann / Buda, Francesco / Filippi, Claudia et al. | 2004
- 5845
-
Evidence for partial quenching of orbital angular momentum upon complex formation in the infrared spectrum of OH-acetyleneMarshall, Mark D. / Davey, James B. / Greenslade, Margaret E. / Lester, Marsha I. et al. | 2004
- 5852
-
On the structure and physical origin of the interaction in H2centered ellipsisCl- and H2centered ellipsisBr- van der Waals anion complexesLukes, Vladimír et al. | 2004
- 5852
-
On the structure and physical origin of the interaction in H2&cellip;Cl− and H2&cellip;Br− van der Waals anion complexesLukesˇ, Vladimı´r / Ilcˇin, Michal / Laurinc, Viliam / Biskupicˇ, Stanislav et al. | 2004
- 5860
-
Vibrational spectroscopy and intramolecular dynamics of 1-butynePortnov, Alexander / Rosenwaks, Salman / Bar, Ilana et al. | 2004
- 5868
-
Photodissociation studies of CBr4+ and CBr3+ at 267 nm using ion velocity imagingGreene, Jamila R. / Francisco, Joseph S. / Huang, Jianhua / Xu, Dadong / Jackson, William M. et al. | 2004
- 5874
-
Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CORuden, Torgeir A. / Helgaker, Trygve / Jørgensen, Poul / Olsen, Jeppe et al. | 2004
- 5885
-
Modeling of configurations and third-order nonlinear optical properties of C36 and C34X2&hthinsp;(X=B,N)Li, X.-D. / Cheng, W.-D. / Wu, D.-S. / Lan, Y.-Z. / Zhang, H. / Gong, Y.-J. / Li, F.-F. / Shen, J. et al. | 2004
- 5893
-
Ab initio calculations for the photoelectron spectra of vanadium clustersLi, Shen / Alemany, M. M. G. / Chelikowsky, James R. et al. | 2004
- 5899
-
Novel isomers of hexasulfur: Prediction of a stable prism isomer and implications for the thermal reactivity of elemental sulfurWong, Ming Wah / Steudel, Yana / Steudel, Ralf et al. | 2004
- 5908
-
Calculation of binary magnetic properties and potential energy curve in xenon dimer: Second virial coefficient of 129Xe nuclear shieldingHanni, Matti / Lantto, Perttu / Runeberg, Nino / Jokisaari, Jukka / Vaara, Juha et al. | 2004
- 5920
-
B@62A'-X@62A' detection of vibrationally excited HCO produced by the O(3P)+C2H4 reactionGardner, Jennifer L. et al. | 2004
- 5920
-
B˜2A′-X˜2A′ detection of vibrationally excited HCO produced by the O(3P)+C2H4 reactionGardner, Jennifer L. / Miller, Steven M. et al. | 2004
- 5929
-
Sound attenuation, shear viscosity, and mutual diffusivity behavior in the nitroethane-cyclohexane critical mixtureBehrends, R. / Iwanowski, I. / Kosmowska, M. / Szala, A. / Kaatze, U. et al. | 2004
- 5935
-
Double-resonance versus pulsed Fourier transform two-dimensional infrared spectroscopy: An experimental and theoretical comparisonCervetto, Valentina / Helbing, Jan / Bredenbeck, Jens / Hamm, Peter et al. | 2004
- 5943
-
Transient two-dimensional infrared spectroscopy: Exploring the polarization dependenceBredenbeck, Jens / Helbing, Jan / Hamm, Peter et al. | 2004
- 5958
-
Interrupted escape and the emergence of exponential relaxationLubchenko, Vassiliy / Silbey, Robert J. et al. | 2004
- 5977
-
Infrared absorptions of the H2Ocentered ellipsisH2 complex trapped in solid neonForney, Daniel et al. | 2004
- 5977
-
Infrared absorptions of the H2O&cellip;H2 complex trapped in solid neonForney, Daniel / Jacox, Marilyn E. / Thompson, Warren E. et al. | 2004
- 5985
-
Theoretical study on isotope and temperature effect in hydronium ion using ab initio path integral simulationTachikawa, Masanori / Shiga, Motoyuki et al. | 2004
- 5992
-
Quantum effects in light and heavy liquid water: A rigid-body centroid molecular dynamics studyHerna´ndez de la Pen˜a, L. / Kusalik, P. G. et al. | 2004
- 6003
-
The nucleation rate of crystalline ice in amorphous solid waterSafarik, D. J. / Mullins, C. B. et al. | 2004
- 6011
-
Template copolymerization near a patterned surface: Computer simulationBerezkin, Anatoly V. / Solov’ev, Maxim A. / Khalatur, Pavel G. / Khokhlov, Alexei R. et al. | 2004
- 6021
-
Controlling of explicit internal signal stochastic resonance by external signalLi, Ya Ping / Wang, Pin / Li, Qian Shu et al. | 2004
- 6026
-
Solvation dynamics in triton-X-100 and triton-X-165 micelles: Effect of micellar size and hydrationKumbhakar, Manoj / Nath, Sukhendu / Mukherjee, Tulsi / Pal, Haridas et al. | 2004
- 6034
-
Electron hole formation in acidic zeolite catalystsSolans-Monfort, Xavier / Branchadell, Vicenc¸ / Sodupe, Mariona / Sierka, Marek / Sauer, Joachim et al. | 2004
- 6042
-
Polymer translocation through a nanopore induced by adsorption: Monte Carlo simulation of a coarse-grained modelMilchev, Andrey / Binder, Kurt / Bhattacharya, Aniket et al. | 2004
- 6052
-
Effect of hydrodynamic interactions on the evolution of chemically reactive ternary mixturesGood, Kevin / Kuksenok, Olga / Buxton, Gavin A. / Ginzburg, Valeriy V. / Balazs, Anna C. et al. | 2004
- 6064
-
Statistical mechanics of worm-like polymers from a new generating functionCarri, Gustavo A. / Marucho, Marcelo et al. | 2004
- 6078
-
Structural properties of charge-stabilized ferrofluids under a magnetic field: A Brownian dynamics studyMe´riguet, G. / Jardat, M. / Turq, P. et al. | 2004
- 6086
-
Wavelength dependence of first molecular hyperpolarizability of a dendrimer in solutionTai, Oliver Y.-H. / Wang, C. H. / Ma, H. / Jen, Alex K.-Y. et al. | 2004
- 6093
-
Observations on the eigenspectrum of the linearized Doi equation with application to numerical simulations of liquid crystal suspensionsGopinath, Arvind / Armstrong, Robert C. / Brown, Robert A. et al. | 2004
- 6095
-
Confirmation of the metastability of HF (v=1) in helium nanodropletsLindsay, C. M. / Lewis, W. K. / Miller, R. E. et al. | 2004