On the simulation of photoelectron spectra in molecules with conical intersections and spin-orbit coupling: The vibronic spectrum of CH3S (English)
- New search for: Schuurman, Michael S.
- New search for: Schuurman, Michael S.
- New search for: Weinberg, Daniel E.
- New search for: Yarkony, David R.
In:
The journal of chemical physics
;
127
, 10
; 104309
;
2007
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ISSN:
- Article (Journal) / Print
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Title:On the simulation of photoelectron spectra in molecules with conical intersections and spin-orbit coupling: The vibronic spectrum of CH3S
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Contributors:
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Published in:The journal of chemical physics ; 127, 10 ; 104309
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Publisher:
- New search for: AIP
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Place of publication:Melville, NY
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Publication date:2007
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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 127, Issue 10
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.
- 101101
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Dynamics of the F2+CH3SCH3 reaction: A molecule-molecule reaction without entrance barrierLu, Yu-Ju / Lee, Lance / Pan, Jun-Wei / Witek, Henryk A. / Lin, Jim J. et al. | 2007
- 104101
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Binomial tau-leap spatial stochastic simulation algorithm for applications in chemical kineticsMarquez-Lago, Tatiana T. / Burrage, Kevin et al. | 2007
- 104102
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Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbersPe´rez-Jime´nez, A´ngel J. / Pe´rez-Jorda´, Jose´ M. / Sancho-Garci´a, Juan C. et al. | 2007
- 104103
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Path ensembles and path sampling in nonequilibrium stochastic systemsHarland, Ben / Sun, Sean X. et al. | 2007
- 104104
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Cumulant reconstruction of the three-electron reduced density matrix in the anti-Hermitian contracted Schro¨dinger equationDePrince, A. Eugene / Mazziotti, David A. et al. | 2007
- 104105
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Dynamical effects in line shapes for coupled chromophores: Time-averaging approximationAuer, B. M. / Skinner, J. L. et al. | 2007
- 104106
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Making four- and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule”Peng, Daoling / Liu, Wenjian / Xiao, Yunlong / Cheng, Lan et al. | 2007
- 104107
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Canonical transformation theory from extended normal orderingYanai, Takeshi / Chan, Garnet Kin-Lic et al. | 2007
- 104108
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Time-dependent density functional theory based upon the fragment molecular orbital methodChiba, Mahito / Fedorov, Dmitri G. / Kitaura, Kazuo et al. | 2007
- 104109
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Langevin dynamics of molecules with internal rigid fragments in the harmonic regimeEssiz, Sebnem G. / Coalson, Rob D. et al. | 2007
- 104110
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Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulantAlcoba, Diego R. / Torre, Alicia / Lain, Luis / Bochicchio, Roberto C. et al. | 2007
- 104301
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Photoelectron studies on vibronic coupling in pyrazinede Groot, Mattijs / Buma, Wybren Jan et al. | 2007
- 104302
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Searching for resonances in the reaction Cl+CH4→HCl+CH3: Quantum versus quasiclassical dynamics and comparison with experimentsMarti´nez, Rodrigo / Gonza´lez, Miguel / Defazio, Paolo / Petrongolo, Carlo et al. | 2007
- 104303
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Connection between the virial equation of state and physical clusters in a low density vaporMerikanto, Joonas / Zapadinsky, Evgeni / Lauri, Antti / Napari, Ismo / Vehkama¨ki, Hanna et al. | 2007
- 104304
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Population transfer to excited vibrational levels of H2 molecule by stimulated hyper-Raman passage with chirped laser pulsesSarkar, Chitrakshya / Bhattacharya, Rangana / Bhattacharyya, S. S. / Saha, Samir et al. | 2007
- 104305
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Potential energy surfaces and Jahn-Teller effect on CH4&cellip;NO complexesCrespo-Otero, Rachel / Suardiaz, Reynier / Montero, Luis Alberto / Garci´a de la Vega, Jose´ M. et al. | 2007
- 104306
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Two-body Coulomb explosion and hydrogen migration in methanol induced by intense 7 and 21 fs laser pulsesItakura, Ryuji / Liu, Peng / Furukawa, Yusuke / Okino, Tomoya / Yamanouchi, Kaoru / Nakano, Hidetoshi et al. | 2007
- 104307
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Vibrational structure, spin-orbit splitting, and bond dissociation energy of Cl2+(X˜ 2Πg) studied by zero kinetic energy photoelectron spectroscopy and ion-pair formation imaging methodLi, Juan / Hao, Yusong / Yang, Jie / Zhou, Chang / Mo, Yuxiang et al. | 2007
- 104308
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Theoretical study of the stability of multiply charged C70 fullerenesZettergren, Henning / Sa´nchez, Goar / Di´az-Tendero, Sergio / Alcami´, Manuel / Marti´n, Fernando et al. | 2007
- 104309
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On the simulation of photoelectron spectra in molecules with conical intersections and spin-orbit coupling: The vibronic spectrum of CH3SSchuurman, Michael S. / Weinberg, Daniel E. / Yarkony, David R. et al. | 2007
- 104310
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Quasiclassical trajectory calculations of the OH+NO2 association reaction on a global potential energy surfaceChen, Chao / Shepler, Benjamin C. / Braams, Bastiaan J. / Bowman, Joel M. et al. | 2007
- 104311
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Energy transfer of highly vibrationally excited naphthalene. I. Translational collision energy dependenceLiu, Chen-Lin / Hsu, Hsu Chen / Hsu, Yuan Chin / Ni, Chi-Kung et al. | 2007
- 104312
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Electronic spectroscopy of jet-cooled HCP+: Molecular structure, phosphorus hyperfine structure, and Renner-Teller analysisSunahori, Fumie X. / Zhang, Xiaopeng / Clouthier, Dennis J. et al. | 2007
- 104313
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Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from Kn–NH3 to Frn–NH3 (n=0,+1)Lim, Ivan S. / Botschwina, Peter / Oswald, Rainer / Barone, Vincenzo / Stoll, Hermann / Schwerdtfeger, Peter et al. | 2007
- 104314
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Atomiclike ionization and fragmentation of a series of CH3–X (X: H, F, Cl, Br, I, and CN) by an intense femtosecond laserTanaka, Michinori / Murakami, Masanao / Yatsuhashi, Tomoyuki / Nakashima, Nobuaki et al. | 2007
- 104501
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Effect of matrix on IR frequencies of acetylene and acetylene-methanol complex: Infrared matrix isolation and ab initio studyJovan Jose, K. V. / Gadre, Shridhar R. / Sundararajan, K. / Viswanathan, K. S. et al. | 2007
- 104501
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Effect of matrix on IR frequencies of acetylene and acetylene-methanol complex: Infrared matrix isolation and emph TYPE="1">ab initio studyJovan Jose, K.V. et al. | 2007
- 104502
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Clustering of Lennard-Jones particles in water: Temperature and pressure effectsFerrara, Gasto´n / McCarthy, Andre´s N. / Rau´l Grigera, J. et al. | 2007
- 104503
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Emission of Au nanoparticles with and without rhodamine 6G dyeZhu, G. / Gavrilenko, V. I. / Noginov, M. A. et al. | 2007
- 104504
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Melting line of the Lennard-Jones system, infinite size, and full potentialMastny, Ethan A. / de Pablo, Juan J. et al. | 2007
- 104505
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Heat capacity of the liquid-liquid mixture nitrobenzene and dodecane near the critical pointUtt, Nathan J. / Lehman, S. Y. / Jacobs, D. T. et al. | 2007
- 104506
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Rotational dynamics of water and benzene controlled by anion field in ionic liquids: 1-butyl-3-methylimidazolium chloride and hexafluorophosphateYasaka, Yoshiro / Wakai, Chihiro / Matubayasi, Nobuyuki / Nakahara, Masaru et al. | 2007
- 104507
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Effective interaction of nonuniformly charged colloid spheres in a bulk electrolyteLian, Z. J. / Ma, H. R. et al. | 2007
- 104508
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A new model for Overhauser enhanced nuclear magnetic resonance using nitroxide radicalsArmstrong, Brandon D. / Han, Songi et al. | 2007
- 104701
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ac response of a carbon chain under a finite frequency biasYu, Yunjin / Wang, Bin / Wei, Yadong et al. | 2007
- 104702
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Surface tension and capillary waves at the nematic-isotropic interface in ternary mixtures of liquid crystal, colloids, and impuritiesPopa-Nita, V. / Oswald, P. et al. | 2007
- 104703
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Free energies of CO2/H2 capture by p-tert-butylcalix[4]arene: A molecular dynamics studyDaschbach, John L. / Thallapally, Praveen K. / Atwood, Jerry L. / McGrail, B. Peter / Dang, Liem X. et al. | 2007
- 104703
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Free energies of CO2-H2 capture by p-emph TYPE="1">tert-butylcalix[4]arene: A molecular dynamics studyDaschbach, John L. et al. | 2007
- 104704
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Structure of incommensurate gold sulfide monolayer on Au(111)Quek, Su Ying / Biener, Monika M. / Biener, Juergen / Bhattacharjee, Joydeep / Friend, Cynthia M. / Waghmare, Umesh V. / Kaxiras, Efthimios et al. | 2007
- 104705
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Ab initio embedded cluster study of the excitation spectrum and Stokes shifts of Bi3+-doped Y2O3Re´al, Florent / Vallet, Vale´rie / Flament, Jean-Pierre / Schamps, Joe¨l et al. | 2007
- 104705
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emph TYPE="1">Ab initio embedded cluster study of the excitation spectrum and Stokes shifts of Bi3+-doped Y2O3Re´al, Florent et al. | 2007
- 104706
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Atomistic simulations of calcite nanoparticles and their interaction with waterCooke, David J. / Elliott, James A. et al. | 2007
- 104707
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Influence of aggregation, defects, and contaminant oxygen on water dissociation at Cu(110) surface: A theoretical studyTang, Qian-Lin / Chen, Zhao-Xu et al. | 2007
- 104708
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Electric double layer effect on observable characteristics of the tunnel current through a bridged electrochemical contactKuznetsov, Alexander M. / Medvedev, Igor G. / Ulstrup, Jens et al. | 2007
- 104709
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First-principles calculations of hydrogen diffusion on rutile TiO2(110) surfacesKajita, Seiji / Minato, Taketoshi / Kato, Hiroyuki S. / Kawai, Maki / Nakayama, Takashi et al. | 2007
- 104710
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Intraband spectroscopy and band offsets of colloidal II-VI core/shell structuresPandey, Anshu / Guyot-Sionnest, Philippe et al. | 2007
- 104711
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Statistical approaches to the transient populations and to the macroscopic energy transfer rate for the upconversion phenomenon in monodoped amorphous solidHadad, C. Z. et al. | 2007
- 104901
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Influence of dye molecules on the birefringence of liquid crystal mixtures at near infrared frequenciesSimpson, S. H. / Richardson, R. M. / Hanna, S. et al. | 2007
- 104902
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Point and ring defects in nematics under capillary confinementDe Luca, Gino / Rey, Alejandro D. et al. | 2007
- 104903
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Phenomenological model for the confined dynamics in semicrystalline polymers: the multiple α relaxation in cold-crystallized poly(ethylene terephthalate)Pieruccini, M. / Ezquerra, T. A. / Lanza, M. et al. | 2007
- 104904
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Counterion-counterion correlation in the double layer around cylindrical polyions: Counterion size and valency effectsPin˜ero, J. / Bhuiyan, L. B. / Resˇcˇicˇ, J. / Vlachy, V. et al. | 2007
- 104905
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Raman spectroscopy of intermolecular charge transfer complex between a conjugated polymer and an organic acceptor moleculeBruevich, V. V. / Makhmutov, T. Sh. / Elizarov, S. G. / Nechvolodova, E. M. / Paraschuk, D. Yu. et al. | 2007
- 104906
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Brillouin-scattering determination of the acoustic properties and their pressure dependence for three polymeric elastomersStevens, Lewis L. / Orler, E. Bruce / Dattelbaum, Dana M. / Ahart, Muhtar / Hemley, Russell J. et al. | 2007
- 105101
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Multistage adsorption of diffusing macromolecules and virusesChou, Tom / D’Orsogna, Maria R. et al. | 2007
- 105102
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Effects of hydrophobic and dipole-dipole interactions on the conformational transitions of a model polypeptideMu, Yan / Gao, Yi Qin et al. | 2007
- 105103
-
Dynamic disorder in single-molecule Michaelis-Menten kinetics: The reaction-diffusion formalism in the Wilemski-Fixman approximationChaudhury, Srabanti / Cherayil, Binny J. et al. | 2007
- 105104
-
Stretching effects on the permeability of water molecules across a lipid bilayerGauthier, Alain / Joo´s, Be´la et al. | 2007
- 105105
-
Transient violations of the second law of thermodynamics in protein unfolding examined using synthetic atomic force microscopy and the fluctuation theoremParamore, Sterling / Ayton, Gary S. / Voth, Gregory A. et al. | 2007
- 105106
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Rotating magnetic particle microrheometry in biopolymer fluid dynamics: Mucus microrheologyBesseris, George J. / Yeates, Donovan B. et al. | 2007
- 105107
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Effects of the DNA state fluctuation on single-cell dynamics of self-regulating geneOkabe, Yurie / Yagi, Yuu / Sasai, Masaki et al. | 2007
- 105108
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Transition on the entropic elasticity of DNA induced by intercalating moleculesRocha, M. S. / Ferreira, M. C. / Mesquita, O. N. et al. | 2007
- 109901
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Publisher's Note: "Energy-consistent pseudopotentials for quantum Monte Carlo calculations" [J. Chem. Phys. emph TYPE="3">126, 234105 (2007)]Burkatzki, M. et al. | 2007
- 109901
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Publisher’s Note: “Energy-consistent pseudopotentials for quantum Monte Carlo calculations” [J. Chem. Phys. 126, 234105 (2007)]Burkatzki, M. / Filippi, C. / Dolg, M. et al. | 2007