Sensitivity of State-Specific Dissociation Cross Sections to O3 Potential Energy Surfaces

2015 ◽  
Author(s):  
Marat F. Kulakhmetov ◽  
Alina Alexeenko
Keyword(s):  
Potential Energy ◽  
Cross Sections ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

POTENTIAL ENERGY SURFACES AND DYNAMICS OF THE EXCITED OH(A2Σ+) IN COLLISIONS WITH HE AND CO(X1Σ+)

1989 ◽  
Author(s):  
Αγγελική Βεγίρη
Keyword(s):  
Potential Energy ◽  
Cross Sections ◽  
Potential Energy Surfaces ◽  
Dynamical Behaviour ◽  
Multiple Collision ◽  
Close Coupling ◽  
Total Cross Sections ◽  
Analytical Potential ◽  
Classical Trajectories ◽  
Energy Surfaces

THE AIM OF THE WORK WAS THE THEORETICAL STUDY OF THE DYNAMICAL BEHAVIOUR OF THEEXCITED OH(A2Σ+) IN COLLISIONS WITH HE AND CO. AB INITION POTENTIAL CURVES OF HEO AND POTENTIAL ENERGY SURFACES OF HEOH FOR THE FIRST THREE STATES WERE CALCULATED. AN ANALYTICAL POTENTIAL FUNCTION FOR THE EXCITED 22A' STATE WAS PRODUCED AND CLOSE-COUPLING SPIN AVERAGED TOTAL CROSS SECTIONS WERE CALCULATED.IT WAS FOUND THAT EVEN ROTATIONAL TRANSITIONS ARE FAVOURED OVER THE ODE ONES. THE COMPUTED PARTIAL CROSS SECTIONS SHOWED SECONDARY MINIMA AND EXPLANATION WAS THOUGHT BY EXAMING THE APPROPRIATE CLASSICAL TRAJECTORIES. THESE FEATURES WERE ATTRIBUTED TO MULTIPLE COLLISION EFFECTS IN THE ELECTRONIC DEEXITATION OF OH(A2Σ+) IN COLLISIONS WITH GROUND STATE CO WAS STUDIED. THE CALCULATIONS CONFIRM THE EXPERIMENTALLY DEDUCED PICTURE OF A COLLISION COMPLEX FORMATION AND THUS THE DEPENDENCE OF THE QUENCHING CROSS SECTION ON THE ROTATIONAL EXCITATION OF OH(A2Σ+) AND THE COLLISION TEMPERATURE. THE STUDY OF THE DYNAMICAL BEHAVIOUR OF THE EXCITED OH WITH HE, BY RUNNING CLASSICAL TRAJECTORIES REVEALEDTHAT THE MOST IMPORTANT PATH OF THE QUENCHING IS THROUGH THE FORMATION OF THE C2V SYMMETRY COMPLEX.

New ab initio potential energy surfaces for the ro-vibrational excitation of OH(X2Π) by He

2014 ◽  
Vol 16 (26) ◽  
pp. 13500-13507 ◽  
Author(s):  
Yulia Kalugina ◽  
François Lique ◽  
Sarantos Marinakis
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Cross Sections ◽  
Differential Cross ◽  
Potential Energy Surfaces ◽  
Vibrational Excitation ◽  
Three Dimensional ◽  
Rate Coefficients ◽  
Differential Cross Sections ◽  
Energy Surfaces

A new, three-dimensional potential energy is presented. Values for integral and differential cross sections, and for inelastic rate coefficients were obtained. The results agree and significantly extend previous studies on OH(X) + He collisions.

Differential Scattering Cross Sections for HeCl2, NeCl2, and ArCl2:  Multiproperty Fits of the Potential Energy Surfaces

1997 ◽  
Vol 101 (36) ◽  
pp. 6528-6537 ◽  
Author(s):  
Andreas Rohrbacher ◽  
Kenneth C. Janda ◽  
Laura Beneventi ◽  
Piergiorgio Casavecchia ◽  
Gian Gualberto Volpi
Keyword(s):  
Potential Energy ◽  
Cross Sections ◽  
Potential Energy Surfaces ◽  
Scattering Cross ◽  
Energy Surfaces ◽  
Scattering Cross Sections

scholarly journals Isotope effects in N<sub>2</sub>O photolysis from first principles

2011 ◽  
Vol 11 (17) ◽  
pp. 8965-8975 ◽  
Author(s):  
J. A. Schmidt ◽  
M. S. Johnson ◽  
R. Schinke
Keyword(s):  
Experimental Data ◽  
Potential Energy ◽  
Cross Sections ◽  
First Principles ◽  
Potential Energy Surfaces ◽  
Isotope Effects ◽  
Isotopic Fractionation ◽  
Energy Surfaces ◽  
First Time ◽  
Wavepacket Propagation

Abstract. For the first time, accurate first principles potential energy surfaces allow N2O cross sections and isotopic fractionation spectra to be derived that are in agreement with all available experimental data, extending our knowledge to a much broader range of conditions. Absorption spectra of rare N- and O-isotopologues (15N14N16O, 14N15N16O, 15N216O, 14N217O and 14N218O) calculated using wavepacket propagation are compared to the most abundant isotopologue (14N216O). The fractionation constants as a function of wavelength and temperature are in excellent agreement with experimental data. The study shows that excitations from the 3rd excited bending state, (0,3,0), and the first combination state, (1,1,0), are important for explaining the isotope effect at wavelengths longer than 210 nm. Only a small amount of the mass independent oxygen isotope anomaly observed in atmospheric N2O samples can be explained as arising from photolysis.

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