Internal Excitation in Nonreactive Molecular Collisions: Resonance Widths in the Scattering of an Atom by a Rigid Rotor

1969 ◽  
Vol 50 (2) ◽  
pp. 627-631 ◽  
Author(s):  
J. T. Muckerman
Keyword(s):  
Rigid Rotor ◽  
Molecular Collisions ◽  
Internal Excitation

Virial theorem for inelastic molecular collisions. Atom–rigid rotor scattering

1980 ◽  
Vol 73 (8) ◽  
pp. 3823-3830 ◽  
Author(s):  
Russell T. Pack ◽  
Joseph O. Hirschfelder
Keyword(s):  
Virial Theorem ◽  
Rigid Rotor ◽  
Molecular Collisions

Solid Phase Excitation-Emission Matrix Spectroscopy for In-Situ Chemical Analysis of Combustion Aerosols

2020 ◽  
Author(s):  
Gaurav Mahamuni ◽  
Jiayang He ◽  
Jay Rutherford ◽  
Byron Ockerman ◽  
Edmund Seto ◽  
...  
Keyword(s):  
Chemical Analysis ◽  
Cigarette Smoke ◽  
Forest Fires ◽  
Solid Phase ◽  
Incident Angle ◽  
Personal Exposure ◽  
Traffic Emission ◽  
Excitation Emission Matrix ◽  
Internal Excitation

<p>Exposure to combustion generated aerosols such as PM from residential woodburning, forest fires, cigarette smoke, and traffic emission have been linked to adverse health outcomes. It is important to assess the chemical composition of PM to examine personal exposure. Excitation-emission matrix (EEM) spectroscopy has been shown as a sensitive and cost-effective technique for evaluation of combustion PM composition and as a source apportionment tool. However, EEM measurements are hindered by a solvent extraction step and a need for benchtop instrumentation. Here, we present a methodology that eliminates this labor-intensive sample preparation and allows to automate and miniaturize the detection platform. A miniature electrostatic collector deposits PM sample onto transparent polydimethylsiloxane (PDMS) coated substrate, where PAH components are extracted into solid-phase (SP) solvent and analyzed using EEM spectroscopy in-situ. We evaluated external and internal excitation schemes to optimized signal to noise ratio. Analysis of woodsmoke and cigarette smoke samples showed good agreement with liquid extraction EEM spectra. Internal excitation is hindered by fluorescent interference from PDMS at λ<250nm. The external excitation EEM spectra are dependent on the incident angle; ranges of 30-40⁰ and 55-65⁰ showed the best results. The proposed SP-EEM technique can be used for development of miniaturized sensors for chemical analysis of combustion generated PM. </p>

An ab initio MO study of conformation structure of nicotinamide and its derivatives

1983 ◽  
Vol 48 (7) ◽  
pp. 1842-1853 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Ab Initio ◽  
Wave Functions ◽  
Semiempirical Calculations ◽  
Rigid Rotor ◽  
Qualitative Similarity ◽  
Ab Initio Mo ◽  
Experimental Findings

Conformation of nicotinamide (I), 3-carbamoylpyridinium (IIa), 1-methyl-3-carbamoylpyridinium (IIb), and 1-methyl-1,4-dihydronicotinamide (IIIa) has been studied in the rigid rotor approximation on the basis of non-empirical STO-3G wave functions. The rotation barriers decrease in the order: IIIa > I ~ IIb > IIa. When confronted with semiempirical calculations, the conformation curves of molecular energy show a better qualitative similarity to the EHT than to NDDO and particularly to CNDO/2 curves. Relation of the calculated characteristics to experimental findings is discussed.

Multi-channel distorted-wave Born approximation for rovibrational transition rates in molecular collisions

2021 ◽  
Vol 155 (3) ◽  
pp. 034105
Author(s):  
Taha Selim ◽  
Arthur Christianen ◽  
Ad van der Avoird ◽  
Gerrit C. Groenenboom
Keyword(s):  
Born Approximation ◽  
Transition Rates ◽  
Distorted Wave ◽  
Distorted Wave Born Approximation ◽  
Molecular Collisions
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