A survey of the molecular nature of primary and secondary components of particles in urban air by high-resolution mass spectrometry

Cronn, Dagmar R.; Charlson, Robert J.; Knights, R.L.; Crittenden, A. L.; Appel, B.R.

doi:10.1016/0004-6981(77)90022-1

Cited by 106 publications

(44 citation statements)

References 15 publications

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“…Therefore, it may be concluded that NH4NO3 exists as volatile nitrate in particulate matter and other volatile NH4CI also exists; the concentration falls in the range of 0.145-0.289 jumol m" 3 (7.76-15.5 jug m~3) with an average of 0.231 fimol m~3 (12.4 jug m~3). These values are fairly high compared with those reported elsewhere, 20 where other pollutants such as nitrate and sulfate were also considerably low.…”

Section: Discussionsupporting

confidence: 40%

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Quantitative Estimation of Sodium- and Ammonium-Nitrate, Ammonium Chloride, and Ammonium Sulfate in Ambient Particulate Matter

Yoshizumi¹,

Ôkita

1983

Journal of the Air Pollution Control Association

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Section: Discussionsupporting

confidence: 40%

“…2 ' 3 ' 7 ' 20 The formation of NaN03 is considered to be derived through heterogeneous reaction of sea salt particles with HN0 3 , whereas NH4NO3 formation relates predominantly to gaseous reaction between NH 3 and HNO3. 7 ' 21 '…”

Section: Discussionmentioning

confidence: 99%

Quantitative Estimation of Sodium- and Ammonium-Nitrate, Ammonium Chloride, and Ammonium Sulfate in Ambient Particulate Matter

Yoshizumi¹,

Ôkita

1983

Journal of the Air Pollution Control Association

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“…78 The temporal distribution of primary organic pollutants has been shown to differ from that of secondary components in an investigation of particulates in Los Angeles. 79 Excellent reviews of air pollution 80 ' 81 and a book on ozone and other photochemical oxidants 82 have recently been published. For a single hydrocarbon, in the presence of atmospheric concentrations of nitrogen oxides, carbon monoxide, water vapor and other trace components, several hundred chemical reactions may take place.…”

Section: Compoundsmentioning

confidence: 99%

“…High resolution mass spectrometry (HRMS) has had limited application to environmental analysis. Airborne particulate matter has been analyzed by direct insertion into the ion source 79 ' 295 ' 328 and by direct insertion probe analysis of particulate extracts. 63 Polynuclear aromatic hydrocarbons, alkanes and alkenes, carboxylic acids, phenols, esters, and inorganic compounds were identified based on accurate mass measurements of fragment and molecular ions.…”

Section: Mass Spectrometrymentioning

confidence: 99%

“…HRMS has been used to evaluate the molecular speciation of particulate carbon. 79 -94 ' 330 Particulates from urban air (Los Angeles and St. Louis) have been examined by this technique, where the particulate matter is directly inserted into the ion source and the organic species are thermally volatilized. 330 High resolution chemical ionization mass spectrometry (HRCIMS) has been described with GC 331 > 332 and with capillary GC.…”

Section: Mass Spectrometrymentioning

confidence: 99%

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Organic Compounds in Urban Atmospheres: A Review of Distribution, Collection and Analysis

Lamb¹,

Petrowski²,

Kaplan

et al. 1980

Journal of the Air Pollution Control Association

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Revisiting the potential energy surface for [H3N �� HCl]: An ab initio and density functional theory investigation

Corongiu

Estrı́n

Murgia

et al. 1996

Int. J. Quantum Chem.

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Theoretical calculations of the potential energy surface (PES) for the [NH, + HCl] system are presented using several standard ab initio methods such as Hartree-Fock (HF), second-order Mdller-Plesset perturbation theory (MP2), coupled cluster (CC), complete active space self-consistent-field (CASSCF), density functional theory (DFT), and less traditional ab initio approaches such as Dirac-Fock four-components and the use of effective Hamiltonian techniques, such as the recently proposed K functional. All calculations predict a single minimum for the complex, corresponding to a hydrogenbonded structure, confirming early studies. The dynamical and nondynamical contributions to the correlation energy are discussed for different cuts of the PES, involving different N-Cl distances. The complex has also been characterized by performing a full geometry optimization within the HF and DFT schemes; with the latter we have performed also the vibrational analysis. The predicted binding energies and infrared (IR) spectrum are compared with other theoretical and experimental results. For the gas phase, we propose a binding energy of -5.3 f 0.5 kcal/mol, thus revising the experimental value of -8.0 k 2.8 kcal/mol; for the minimum, the predicted N-H and * is done with approximate inclusion of solvent effects (Onsager reaction field), the minimum is shifted and it corresponds to the ion pair NH:. C1-structure, similar to Mulliken's outer complex. Since the first ab initio computation for the NH,Cl complex is the pioneer work in 1967 by E. Clementi, the present work provides us with an opportunity to comment on some aspects of the evolution in computational chemistry, particularly for energy determinations. We have concluded our comments with the invitation to use four-components Fock-Dirac for molecules both with high and low Z atoms, rather than the traditional Hartree-Fock and related methods. In other words, we are of the opinion that the time is ready in quantum chemistry to switch from the Schrodinger to the Dirac representation, due to new developments in computer hardware and software. In addition, the use of effective Hamiltonians, like the recently proposed " K functional," seems to deserve attention, because of their computational simplicity and physical reliability in predicting correlation corrections. 0 1996 John Wiley & Sons, Inc.

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A survey of the molecular nature of primary and secondary components of particles in urban air by high-resolution mass spectrometry

Cited by 106 publications

References 15 publications

Quantitative Estimation of Sodium- and Ammonium-Nitrate, Ammonium Chloride, and Ammonium Sulfate in Ambient Particulate Matter

Quantitative Estimation of Sodium- and Ammonium-Nitrate, Ammonium Chloride, and Ammonium Sulfate in Ambient Particulate Matter

Organic Compounds in Urban Atmospheres: A Review of Distribution, Collection and Analysis

Revisiting the potential energy surface for [H3N �� HCl]: An ab initio and density functional theory investigation

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A survey of the molecular nature of primary and secondary components of particles in urban air by high-resolution mass spectrometry

Cited by 106 publications

References 15 publications

Quantitative Estimation of Sodium- and Ammonium-Nitrate, Ammonium Chloride, and Ammonium Sulfate in Ambient Particulate Matter

Quantitative Estimation of Sodium- and Ammonium-Nitrate, Ammonium Chloride, and Ammonium Sulfate in Ambient Particulate Matter

Organic Compounds in Urban Atmospheres: A Review of Distribution, Collection and Analysis

Revisiting the potential energy surface for [H3N ��� HCl]: An ab initio and density functional theory investigation

Contact Info

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About

Revisiting the potential energy surface for [H3N �� HCl]: An ab initio and density functional theory investigation