JCP: Gas Phase Dynamics and Structure http://scitation.aip.org/ JCP: Gas Phase Dynamics and Structure New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations http://link.aip.org/link/?JCP/136/064303/1&agg=rss Maximiliano Rossa, Ivan Cabanillas-Vidosa, Gustavo A. Pino, and Juan C. Ferrero<br/> The adiabatic ionization potential of the BaOH radical, as generated in a laser vaporization-supersonic expansion source has been determined by laser photoionization experiments to be (4.55 0.03) eV. This value supports the three lowest out of seven previous experimental estimates, the former rangi ... [J. Chem. Phys. 136, 064303 (2012)] published Fri Feb 10, 2012. Absorption by DNA single strands of adenine isolated in vacuo: The role of multiple chromophores http://link.aip.org/link/?JCP/136/064302/1&agg=rss Lisbeth Munksgaard Nielsen, Sara Ovad Pedersen, Maj-Britt Suhr Kirketerp, and Steen Brondsted Nielsen<br/> The degree of electronic coupling between DNA bases is a topic being up for much debate. Here we report on the intrinsic electronic properties of isolated DNA strands in vacuo free of solvent, which is a good starting point for high-level excited states calculations. Action spectra of DNA single str ... [J. Chem. Phys. 136, 064302 (2012)] published Fri Feb 10, 2012. Gas-phase structures of neutral silicon clusters http://link.aip.org/link/?JCP/136/064301/1&agg=rss Marko Haertelt, Jonathan T. Lyon, Pieterjan Claes, Jorg de Haeck, Peter Lievens et al.<br/> Vibrational spectra of neutral silicon clusters Si, in the size range of n = 610 and for n = 15, have been measured in the gas phase by two fundamentally different IR spectroscopic methods. Silicon clusters composed of 8, 9, and 15 atoms have been studied by IR multiple photon dissociation spectrosc ... [J. Chem. Phys. 136, 064301 (2012)] published Thu Feb 9, 2012. Ultrafast resonance-enhanced multiphoton ionization in the azabenzenes: Pyridine, pyridazine, pyrimidine, and pyrazine http://link.aip.org/link/?JCP/136/054309/1&agg=rss Timothy D. Scarborough, David B. Foote, and Cornelis J. G. J. Uiterwaal<br/> We report on the ultrafast photoionization of pyridine, pyridazine, pyrimidine, and pyrazine. These four molecules represent a systematic series of perturbations into the structure of a benzene ring which explores the substitution of a CH entity with a nitrogen atom, creating a heterocyclic structur ... [J. Chem. Phys. 136, 054309 (2012)] published Tue Feb 7, 2012. Cold collisions of complex polyatomic molecules http://link.aip.org/link/?JCP/136/054306/1&agg=rss Zhiying Li and Eric J. Heller<br/> We introduce a method for classical trajectory calculations to simulate collisions between atoms and large rigid asymmetric-top molecules. We investigate the formation of molecule-helium complexes in buffer-gas cooling experiments at a temperature of 6.5 K for molecules as large as naphthalene. Our ... [J. Chem. Phys. 136, 054306 (2012)] published Mon Feb 6, 2012. Nonadiabatic dynamics of O(D) + N(XSigma)-->O(P) + N(XSigma) on three coupled potential surfaces: Symmetry, Coriolis, spin-orbit, and Renner-Teller effects http://link.aip.org/link/?JCP/136/054308/1&agg=rss Paolo Defazio, Pablo Gamallo, and Carlo Petrongolo<br/> We present the spin-orbit (SO) and Renner-Teller (RT) quantum dynamics of the spin-forbidden quenching O(D) + N(XSigma)-->O(P) + N(XSigma) on the NO X-tildeA, aA, and b-tildeA coupled PESs. We use the permutation-inversion symmetry, propagate coupled-channel (CC) real wavepackets, and compute initia ... [J. Chem. Phys. 136, 054308 (2012)] published Mon Feb 6, 2012. The electronic spectrum of the C-CH radical http://link.aip.org/link/?JCP/136/054307/1&agg=rss Dongfeng Zhao<!--orlang--> (&#x8D75;&#x4E1C;&#x950B;)<!--orlang-->, Harold Linnartz, and Wim Ubachs<br/> The electronic gas-phase absorption spectrum of the bent carbon-chain radical, HCCHCH with C symmetry, is recorded in the 595 nm region by cavity ring-down spectroscopy through an expanding hydrogen plasma. An unambiguous spectroscopic identification becomes possible from a systematic deuterium labe ... [J. Chem. Phys. 136, 054307 (2012)] published Mon Feb 6, 2012. Ultrafast ring opening in 1,3-cyclohexadiene investigated by simplex-based spectral unmixing http://link.aip.org/link/?JCP/136/054303/1&agg=rss J. L. White, J. Kim, V. S. Petrovic, and P. H. Bucksbaum<br/> We use spectral unmixing to determine the number of transient photoproducts and to track their evolution following the photo-excitation of 1,3-cyclohexadiene (CHD) to form 1,3,5-hexatriene (HT) in the gas phase. The ring opening is initiated with a 266 nm ultraviolet laser pulse and probed via fragm ... [J. Chem. Phys. 136, 054303 (2012)] published Thu Feb 2, 2012. Coupled-cluster, Moller Plesset (MP2), density fitted local MP2, and density functional theory examination of the energetic and structural features of hydrophobic solvation: Water and pentane http://link.aip.org/link/?JCP/136/054305/1&agg=rss Yasaman Ghadar and Aurora E. Clark<br/> The interaction potentials between immiscible polar and non-polar solvents are a major driving force behind the formation of liquid:liquid interfaces. In this work, the interaction energy of waterpentane dimer has been determined using coupled-cluster theory with single double (triple) excitations [ ... [J. Chem. Phys. 136, 054305 (2012)] published Thu Feb 2, 2012. Dynamics of H + CO at E = 30 eV http://link.aip.org/link/?JCP/136/054304/1&agg=rss Christopher Stopera, Buddhadev Maiti, Thomas V. Grimes, Patrick M. McLaurin, and Jorge A. Morales<br/> The astrophysically relevant system H + CO (v = 0) --> H + CO (v) at E = 30 eV is studied with the simplest-level electron nuclear dynamics (SLEND) method. This investigation follows previous successful SLEND studies of H + H and H + N at E = 30 eV [J. Morales, A. Diz, E. Deumens, and Y. Ohrn, J. Ch ... [J. Chem. Phys. 136, 054304 (2012)] published Thu Feb 2, 2012. Low energy collisions of CN(XSigma) with He in magnetic fields http://link.aip.org/link/?JCP/136/054302/1&agg=rss Eryin Feng, Xi Shao, Chunhua Yu, Chunyan Sun, and Wuying Huang<br/> A theoretical investigation of the HeCN(Sigma) complex is presented. We perform ab initio calculations of the interaction potential energy surface and carry out accurate calculations of bound energy levels of the complex including the molecular fine structure. We find the potential has a shallow min ... [J. Chem. Phys. 136, 054302 (2012)] published Wed Feb 1, 2012. Mg impurity in helium droplets http://link.aip.org/link/?JCP/136/054301/1&agg=rss J. Navarro, D. Mateo, M. Barranco, and A. Sarsa<br/> Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure He clusters, our results confirm those of Mella et al. [J. Chem. Phys. 123, 054328 (2005)] that the impurity experiences a transition fro ... [J. Chem. Phys. 136, 054301 (2012)] published Wed Feb 1, 2012. A laser-induced fluorescence study of the jet-cooled nitrous oxide cation (NO) http://link.aip.org/link/?JCP/136/044318/1&agg=rss Mohammed A. Gharaibeh and Dennis J. Clouthier<br/> Laser-induced fluorescence and wavelength resolved emission spectra of the A Sigma X-tilde Pi electronic transition of the jet-cooled nitrous oxide cation have been recorded. The ions were produced in a pulsed electric discharge at the exit of a supersonic expansion using a precursor mixture of NO ... [J. Chem. Phys. 136, 044318 (2012)] published Tue Jan 31, 2012. Low-energy rotational inelastic collisions of H + CO system http://link.aip.org/link/?JCP/136/044317/1&agg=rss T. J. Dhilip Kumar and Sanjay Kumar<br/> The quantum mechanical state-to-state rotational excitation cross sections have been computed using the ab initio ground electronic state potential energy surface of the system [M. Mladenovic and S. Schmatz, J. Chem. Phys. 109, 4456 (1998)] computed at coupled-cluster single and double and triple pe ... [J. Chem. Phys. 136, 044317 (2012)] published Tue Jan 31, 2012. A theoretical study of the CXN radicals (X = F, Cl, Br): The effect of halogen substitution on structure, isomerization, and energetics http://link.aip.org/link/?JCP/136/044316/1&agg=rss Cristina Puzzarini<br/> Structural isomers of the CXN radicals, where X = F, Cl, and Br, have been investigated at high level of theory, i.e., using the coupled-cluster method in conjunction with correlation-consistent basis sets ranging in size from triple- to sextuple-zeta. Extrapolation to the complete basis-set limit a ... [J. Chem. Phys. 136, 044316 (2012)] published Tue Jan 31, 2012. Infrared absorption by collisional HHe complexes at temperatures up to 9000 K and frequencies from 0 to 20 000 cm http://link.aip.org/link/?JCP/136/044319/1&agg=rss Martin Abel, Lothar Frommhold, Xiaoping Li, and Katharine L. C. Hunt<br/> Quantum chemical methods have been used elsewhere to obtain the potential energy surface (PES) and the induced dipole surface (IDS) of HHe collisional complexes at eight different HH bond distances, fifteen atom-molecule separations, and 19 angular orientations each [X. Li, A. Mandal, E. Miliordos, ... [J. Chem. Phys. 136, 044319 (2012)] published Tue Jan 31, 2012. Interaction-induced dipoles of hydrogen molecules colliding with helium atoms: A new ab initio dipole surface for high-temperature applications http://link.aip.org/link/?JCP/136/044320/1&agg=rss Xiaoping Li, Anirban Mandal, Evangelos Miliordos, and Katharine L. C. Hunt<br/> We report new ab initio results for the interaction-induced dipole moments Delta[mu] of hydrogen molecules colliding with helium atoms. These results are needed in order to calculate collision-induced absorption spectra at high temperatures; applications include modeling the radiative profiles of ve ... [J. Chem. Phys. 136, 044320 (2012)] published Tue Jan 31, 2012. Product angular distributions in the ultraviolet photodissociation of NO http://link.aip.org/link/?JCP/136/044314/1&agg=rss George C. McBane and Reinhard Schinke<br/> The angular distribution of products from the ultraviolet photodissociation of nitrous oxide yielding O(D) and N(X Sigma) was investigated using classical trajectory calculations. The calculations modeled absorption only to the 2 A electronic state but used surface-hopping techniques to model nonad ... [J. Chem. Phys. 136, 044314 (2012)] published Mon Jan 30, 2012. Semiclassical glory analyses in the time domain for the H + D(v = 0, j = 0) --> HD(v = 3, j = 0) + D reaction http://link.aip.org/link/?JCP/136/044315/1&agg=rss Xiao Shan and J. N. L. Connor<br/> We make the first application of semiclassical (SC) techniques to the plane-wavepacket formulation of time-domain (T-domain) scattering. The angular scattering of the state-to-state reaction, H + D(v = 0, j = 0) --> HD(v = 3, j = 0) + D, is analysed, where v and j are vibrational and rotational quan ... [J. Chem. Phys. 136, 044315 (2012)] published Mon Jan 30, 2012. Tungsten monocarbide, WC: Pure rotational spectrum and C hyperfine interaction http://link.aip.org/link/?JCP/136/044312/1&agg=rss Fang Wang and Timothy C. Steimle<br/> The J = 1 --> 2 pure rotational transitions in the XDelta(v = 0) state of WC and WC were recorded using a pump/probe microwave optical double resonance (PPMODR) technique and analyzed to give fine structure parameters. The field-free [17.6]2<-- XDelta (1, 0) bands of the WC isotopologues were record ... [J. Chem. Phys. 136, 044312 (2012)] published Mon Jan 30, 2012. New view of the ICN A continuum using photoelectron spectroscopy of ICN http://link.aip.org/link/?JCP/136/044313/1&agg=rss Elisa M. Miller, Leonid Sheps, Yu-Ju Lu, Amanda S. Case, Anne B. McCoy et al.<br/> Negative-ion photoelectron spectroscopy of ICN (X-tilde Sigma) reveals transitions to the ground electronic state (X-tilde Sigma) of ICN as well as the first five excited states (Pi, Pi, Pi, Pi, and Pi) that make up the ICN A continuum. By starting from the equilibrium geometry of the anion, photo ... [J. Chem. Phys. 136, 044313 (2012)] published Mon Jan 30, 2012.