scholarly journals The role of the long-range tail of the potential in O2 + N2 collisional inelastic vibrational energy transfers

2017 ◽  
Vol 19 (18) ◽  
pp. 11206-11211 ◽  
Author(s):  
Ernesto Garcia ◽  
Fernando Pirani ◽  
Antonio Laganà ◽  
Carles Martí
Keyword(s):  
Long Range ◽  
Potential Energy Surfaces ◽  
Vibrational Energy ◽  
Rate Coefficients ◽  
Range Interaction ◽  
Energy Transfers ◽  
Long Range Interaction ◽  
State Rate ◽  
Energy Surfaces

Vibrational state-to-state rate coefficients for the O2(v = 19) + N2(u = 0) → O2(v′) + N2(u′ = 0) process computed at T = 1000 K on three potential energy surfaces with different long-range interaction.

scholarly journals Long-Range Interaction Potential of Open Shell Atoms with Neutral Molecules : Application to the Calculation of the Rate Constant for the C2H(2Σ+)+O(3P) Reaction

2011 ◽  
Vol 7 (S280) ◽  
pp. 372-382 ◽  
Author(s):  
Yuri Georgievskii ◽  
Stephen J. Klippenstein
Keyword(s):  
Long Range ◽  
Interaction Potential ◽  
Energy Levels ◽  
Open Shell ◽  
Rate Coefficients ◽  
Quantitative Prediction ◽  
Special Treatment ◽  
Range Interaction ◽  
Accurate Knowledge ◽  
Long Range Interaction

AbstractAn accurate knowledge of the long-range interaction potential for the ground and first few excited electronic states is needed for quantitative prediction of the rate coefficients for astrochemical reactions at low temperatures. Some reactions important for astrochemical modeling include an open-shell atom as one of the fragments. Due to the interplay between the spin-orbit and quadrupole interactions such reactions require a special treatment. In this paper we derive the general expressions for the energy levels for such systems, apply them to the C2H(2Σ+)+O(3P) reaction, and compare the results with ab initio calculations.

Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene

2016 ◽  
Vol 195 ◽  
pp. 637-670 ◽  
Author(s):  
Alexander M. Mebel ◽  
Yuri Georgievskii ◽  
Ahren W. Jasper ◽  
Stephen J. Klippenstein
Keyword(s):  
Rate Constants ◽  
Potential Energy Surfaces ◽  
Major Product ◽  
Rate Coefficients ◽  
Dependent Rate ◽  
Master Equation Approach ◽  
Polycyclic Aromatic ◽  
Growth Formation ◽  
Energy Surfaces

Unraveling the mechanisms for growth of polycyclic aromatic hydrocarbons (PAHs) requires accurate temperature- and pressure-dependent rate coefficients for a great variety of feasible pathways. Even the pathways for the formation of the simplest PAHs, indene and naphthalene, are fairly complex. These pathways provide important prototypes for modeling larger PAH growth. In this work we employ the ab initio RRKM theory-based master equation approach to predict the rate constants involved in the formation of indene and its conversion to naphthalene. The reactions eventually leading to indene involve C9Hx (x = 8–11) potential energy surfaces (PESs) and include C6H5 + C3H4 (allene and propyne), C6H6 + C3H3, benzyl + C2H2, C6H5 + C3H6, C6H6 + C3H5 and C6H5 + C3H5. These predictions allow us to make a number of valuable observations on the role of various mechanisms. For instance, we demonstrate that reactions which can significantly contribute to the formation of indene include phenyl + allene and H-assisted isomerization to indene of its major product, 3-phenylpropyne, benzyl + acetylene, and the reactions of the phenyl radical with propene and the allyl radical, both proceeding via the 3-phenylpropene intermediate. 3-Phenylpropene can be activated to a 1-phenylallyl radical, which in turn rapidly decomposes to indene. Next, indene can be converted to benzofulvene or naphthalene under typical combustion conditions, via its activation by H atom abstraction and methyl substitution on the five-membered ring followed by isomerization and decomposition of the resulting 1-methylindenyl radical, C10H9 → C10H8 + H. Alternatively, the same region of the C10H9 PES can be accessed through the reaction of benzyl with propargyl, C7H7 + C3H3 → C10H10 → C10H9 + H, which therefore can also contribute to the formation of benzofulvene or naphthalene. Benzofulvene easily transforms to naphthalene by H-assisted isomerization. An analysis of the effect of pressure on the reaction outcome and relative product yields is given, and modified Arrhenius fits of the rate constants are reported for the majority of the considered reactions. Ultimately, the implementation of such expressions in detailed kinetic models will help quantify the role of these reactions for PAH growth in various environments.

Role of long-range interaction on the photon-excited η-pairing of electrons

2020 ◽  
Vol 95 (7) ◽  
pp. 075803
Author(s):  
Xing Yang ◽  
Jie Chen ◽  
Yabin Yu ◽  
Quanhui Liu
Keyword(s):  
Long Range ◽  
Range Interaction ◽  
Long Range Interaction

Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc2C70

2017 ◽  
Vol 121 (37) ◽  
pp. 20481-20488 ◽  
Author(s):  
Ruisheng Zhao ◽  
Kun Yuan ◽  
Shengdun Zhao ◽  
Masahiro Ehara ◽  
Shigeru Nagase ◽  
...  
Keyword(s):  
Long Range ◽  
Range Interaction ◽  
Endohedral Metallofullerenes ◽  
Long Range Interaction

scholarly journals CRITICAL BEHAVIOR OF SYSTEMS WITH LONG-RANGE INTERACTION IN RESTRICTED GEOMETRY

2003 ◽  
Vol 17 (23) ◽  
pp. 1187-1205 ◽  
Author(s):  
H. CHAMATI ◽  
N. S. TONCHEV
Keyword(s):  
Long Range ◽  
Finite Size ◽  
Critical Properties ◽  
Mathematical Technique ◽  
Short Discussion ◽  
Open Problems ◽  
Range Interaction ◽  
Restricted Geometry ◽  
Long Range Interaction

The present review is devoted to the problems of finite-size scaling due to the presence of long-range interaction decaying at large distance as 1/rd+σ, σ>0. The attention is focused mainly on the renormalization group results in the framework of [Formula: see text]-theory for systems with fully finite (block) geometry under periodic boundary conditions. Some bulk critical properties and Monte Carlo results are also reviewed. The role of the cut-off effects as well as their relation with those originating from the long-range interaction is additionally discussed. Special attention is paid to the description of an adequate mathematical technique that allows for the treatment of the long-range and short-range interactions equally. The review concludes with a short discussion of some open problems.

Sign in / Sign up

Export Citation Format

Share Document