A series of correlation consistent basis sets have been developed for the post-d group 16–18 elements in conjunction with small-core relativistic pseudopotentials of the energy-consistent variety. The latter were adjusted to multiconfiguration Dirac–Hartree–Fock data based on the Dirac–Coulomb–Breit Hamiltonian. The outer-core (n−1)spd shells are explicitly treated together with the nsp valence shell with these PPs. The accompanying cc-pVnZ-PP and aug-cc-pVnZ-PP basis sets range in size from DZ to 5Z quality and yield systematic convergence of both Hartree–Fock and correlated total energies. In addition to the calculation of atomic electron affinities and dipole polarizabilities of the rare gas atoms, numerous molecular benchmark calculations (HBr, HI, HAt, Br2, I2, At2, SiSe, SiTe, SiPo, KrH+, XeH+, and RnH+) are also reported at the coupled cluster level of theory. For the purposes of comparison, all-electron calculations using the Douglas–Kroll–Hess Hamiltonian have also been carried out for the haloge...

http://tyr0.chem.wsu.edu/~kipeters/Pages/pdfs/JCP119.11113.2003.pdf

Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements

Liquid hydrocarbon fuels play an essential part in the global energy chain, owing to their high energy density and easy transportability. Olefins play a similar role in the production of consumer goods. In a post-oil society, fuel and olefin production will rely on alternative carbon sources, such as biomass, coal, natural gas, and CO(2). The methanol-to-hydrocarbons (MTH) process is a key step in such routes, and can be tuned into production of gasoline-rich (methanol to gasoline; MTG) or olefin-rich (methanol to olefins; MTO) product mixtures by proper choice of catalyst and reaction conditions. This Review presents several commercial MTH projects that have recently been realized, and also fundamental research into the synthesis of microporous materials for the targeted variation of selectivity and lifetime of the catalysts.

Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity

Summary: Metabolomics, in particular gas chromatography--mass spectrometry (GC--MS) based metabolite profiling of biological extracts, is rapidly becoming one of the cornerstones of functional genomics and systems biology. Metabolite profiling has profound applications in discovering the mode of action of drugs or herbicides, and in unravelling the effect of altered gene expression on metabolism and organism performance in biotechnological applications. As such the technology needs to be available to many laboratories. For this, an open exchange of information is required, like that already achieved for transcript and protein data. One of the key-steps in metabolite profiling is the unambiguous identification of metabolites in highly complex metabolite preparations from biological samples. Collections of mass spectra, which comprise frequently observed metabolites of either known or unknown exact chemical structure, represent the most effective means to pool the identification efforts currently performed in many laboratories around the world. Here we present GMD, The Golm Metabolome Database, an open access metabolome database, which should enable these processes. GMD provides public access to custom mass spectral libraries, metabolite profiling experiments as well as additional information and tools, e.g. with regard to methods, spectral information or compounds. The main goal will be the representation of an exchange platform for experimental research activities and bioinformatics to develop and improve metabolomics by multidisciplinary cooperation.

Availability: http://csbdb.mpimp-golm.mpg.de/gmd.html

Contact: Steinhauser@mpimp-golm.mpg.de

Supplementary information: http://csbdb.mpimp-golm.mpg.de/

/pdf/gmd-csb-db-the-golm-metabolome-database-397zn1uwxy.pdf

GMD@CSB.DB: the Golm Metabolome Database

Proton-transfer-reaction mass spectrometry (PTR-MS) allows real-time measurements of volatile organic compounds (VOCs) in air with a high sensitivity and a fast time response. The use of PTR-MS in atmospheric research has expanded rapidly in recent years, and much has been learned about the instrument response and specificity of the technique in the analysis of air from different regions of the atmosphere. This paper aims to review the progress that has been made. The theory of operation is described and allows the response of the instrument to be described for different operating conditions. More accurate determinations of the instrument response involve calibrations using standard mixtures, and some results are shown. Much has been learned about the specificity of PTR-MS from inter-comparison studies as well the coupling of PTR-MS with a gas chromatographic interface. The literature on this issue is reviewed and summarized for many VOCs of atmospheric interest. Some highlights of airborne measurements by PTR-MS are presented, including the results obtained in fresh and aged forest-fire and urban plumes. Finally, the recent work that is focused on improving the technique is discussed.

Measurements of volatile organic compounds in the earth's atmosphere using proton-transfer-reaction mass spectrometry.

Nucleation and Growth of Nanoparticles in the Atmosphere Renyi Zhang,* Alexei Khalizov, Lin Wang, Min Hu, and Wen Xu Department of Atmospheric Sciences andDepartment of Chemistry, Center for Atmospheric Chemistry and Environment, Texas A&M University, College Station, Texas 77843, United States Department of Environmental Science & Engineering and Institute of Global Environment Change Research, Fudan University, Shanghai 200433, China State Key Laboratory of Environmental Simulation and Pollution Control, College of Environmental Sciences and Engineering, Peking University, Beijing, 100871, China

Nucleation and Growth of Nanoparticles in the Atmosphere

The available data on gas-phase basicities and proton affinities of approximately 1700 molecular, radical and atomic neutral species are evaluated and compiled. Tables of the data are sorted (1) according to empirical formula and (2) according to evaluated gas basicity. This publication constitutes an update of a similar evaluation published in 1984.

Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update

The available data on gas phase basicities and proton affinities of molecules are compiled and evaluated. Tables giving the molecules ordered (1) according to proton affinity and (2) according to empirical formula, sorted alphabetically are provided. The heats of formation of the molecules and the corresponding protonated species are also listed.

Evaluated Gas Phase Basicities and Proton Affinities of Molecules; Heats of Formation of Protonated Molecules

https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=831520

The critical evaluation of a comprehensive mass spectral library

Capture Collision Theory.- Collision Theory: Summary of the Panel Discussion.- Optical Studies of Product State Distributions in Thermal Energy Ion-Molecule Reactions.- Crossed-Molecular Beam Studies of Charge Transfer Reactions at Low and Intermediate Energy.- Production, Quenching and Reaction of Vibrationally Excited Ions in Collisions with Neutrals in Drift Tubes.- Kinetic Energy Dependence of Ion-Molecule Reactions: From Triatomics to Transition Metals.- Reactions of Transition Metal Ions with Cycloalkanes and Metal Carbonyls.- Gas Phase Metal Ion Chemistry: Summary of the Panel Discussion.- Dynamics of Dissociation and Reactions of Cluster Ions.- Growing Molecules with Ion/Molecule Reactions.- AB Initio Studies of Interstellar Molecular Ions.- Structures and Spectroscopic Properties of Small Negative Molecular Ions - Theory and Experiment.- AB Initio Calculations on Organic Ion Structures.- Formation of Anions in the Gas Phase.- Proton Transfer Reactions of Anions.- Assignment of Absolute Gas Phase Basicities of Small Molecules.- Kinetics and Equilibria of Electron Transfer Reactions: A? + B = A + B?. Determinations of Electron Affinities of A and B and Stabilities of.Adducts A2? and (A * B)?.- Ion Thermochemistry: Summary of the Panel Discussion.- Entropy-Driven Reactions: Summary of the Panel Discussion.- Organic Ion/Molecule Reactions: Summary of the Panel Discussion.- Experimental and Theoretical Studies of Small Organic Dications, Molecules with Highly Remarkable Properties.- Structure and Reactivity of Gaseous Ions Studied by a Combination of Mass Spectrometric, Nuclear Decay and Radiolytic Techniques.

Structure/Reactivity and Thermochemistry of Ions

: A compilation is presented of the ionization potential and appearance potential measurements which appeared in the referred literature in the time period 1971-1981. The data are sorted according to the identity of the ionic species formed in the ionization process. Precursor molecules or radicals are identified by a structural formula and, in the case of compounds containing rings, by name according to the Chemical Abstracts system of nomenclature. Chemical Abstracts Registry Numbers are provided where available. A complete bibliography and author index are provided. (Author)

/pdf/ionization-potential-and-appearance-potential-measurements-1t3r499tn6.pdf

Sharon G. Lias

Papers

Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update

Evaluated Gas Phase Basicities and Proton Affinities of Molecules; Heats of Formation of Protonated Molecules

The critical evaluation of a comprehensive mass spectral library

Structure/Reactivity and Thermochemistry of Ions

Ionization Potential and Appearance Potential Measurements, 1971-1981,