Role of the middle and long range parts of the NO2 potential energy surfaces: anomalous density of states and recombination rate constant

Anomalous Density ◽

Recombination Rate Constant ◽

Master equation lumping for multi-well potential energy surfaces: a bridge between ab initio based rate constant calculations and large kinetic mechanisms

Chemical Engineering Journal ◽

10.1016/j.cej.2021.129954 ◽

2021 ◽

pp. 129954

Author(s):

Luna Pratali Maffei ◽

Matteo Pelucchi ◽

Carlo Cavallotti ◽

Andrea Bertolino ◽

Tiziano Faravelli

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Master Equation ◽

Rate Constant ◽

Kinetic Mechanisms ◽

Exploring the potential energy surfaces of association of NO with aminoacids and related organic functional groups: the role of entropy of association

Theoretical Chemistry Accounts ◽

10.1007/s00214-007-0346-y ◽

2007 ◽

Vol 118 (3) ◽

pp. 649-663 ◽

Cited By ~ 10

Author(s):

Rachel Crespo-Otero ◽

Yoana Pérez-Badell ◽

Juan Alexander Padrón-García ◽

Luis Alberto Montero-Cabrera

Keyword(s):

Potential Energy ◽

Functional Groups ◽

Organic Functional Groups ◽

Erratum: “Analytic Morse/long-range potential energy surfaces and ‘adiabatic-hindered-rotor’ treatment for a symmetric top-linear molecule dimer: A case study of CH3F–H2” [J. Chem. Phys. 148, 124302 (2018)]

10.1063/1.5105344 ◽

2019 ◽

Vol 150 (20) ◽

pp. 209901 ◽

Cited By ~ 1

Author(s):

Xiao-Long Zhang ◽

Yong-Tao Ma ◽

Yu Zhai ◽

Hui Li

Keyword(s):

Potential Energy ◽

Long Range ◽

Chem Phys ◽

Linear Molecule ◽

Range Potential ◽

The role of the ground and excited potential energy surfaces in the O(1D and 3P)+SiH4 reactions: A theoretical study

10.1063/1.1370528 ◽

2001 ◽

Vol 114 (24) ◽

pp. 10816-10834 ◽

Cited By ~ 8

Author(s):

Thanh Lam Nguyen ◽

Alexander M. Mebel ◽

Sheng H. Lin

Keyword(s):

Potential Energy ◽

Theoretical Study ◽

Conical intersections between the two lowest 1A′ potential energy surfaces of HCN, and the role of three-body effects

10.1063/1.474159 ◽

1997 ◽

Vol 107 (23) ◽

pp. 10014-10028 ◽

Cited By ~ 3

Author(s):

A. J. C. Varandas ◽

A. I. Voronin ◽

P. Jimeno

Keyword(s):

Potential Energy ◽

Conical Intersections ◽

Three Body ◽

Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2–H2

10.1063/1.3428619 ◽

2010 ◽

Vol 132 (21) ◽

pp. 214309 ◽

Cited By ~ 43

Author(s):

Hui Li ◽

Pierre-Nicholas Roy ◽

Robert J. Le Roy

Keyword(s):

Potential Energy ◽

Long Range ◽

Infrared Spectra ◽

Range Potential ◽

Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates

Journal of Computational Chemistry ◽

10.1002/jcc.25770 ◽

2019 ◽

Vol 40 (7) ◽

pp. 866-874 ◽

Cited By ~ 3

Author(s):

Sean R. McConnell ◽

Johannes Kästner

Keyword(s):

Potential Energy ◽

Rate Constant ◽

Role of positional disorder in the spectra of conjugated polymer aggregates: a conical intersection of potential energy surfaces

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/43/23/235104 ◽

2010 ◽

Vol 43 (23) ◽

pp. 235104 ◽

Cited By ~ 2

Author(s):

Kinshuk Banerjee ◽

Gautam Gangopadhyay

Keyword(s):

Potential Energy ◽

Conjugated Polymer ◽

Conical Intersection ◽

Positional Disorder ◽

Polymer Aggregates ◽

Long-range features of the F-HBr and F-HI potential energy surfaces from crossed molecular-beam experiments: a model analysis

Chemical Physics Letters ◽

10.1016/0009-2614(91)90080-s ◽

1991 ◽

Vol 177 (6) ◽

pp. 536-542 ◽

Cited By ~ 2

Author(s):

Lev Yu. Rusin ◽

Mikhail B. Sevryuk ◽

J.Peter Toennies

Keyword(s):

Potential Energy ◽

Long Range ◽

Molecular Beam ◽

Model Analysis ◽

Energy Surfaces ◽

Crossed Molecular Beam

Potential-energy surfaces related to the thermal decomposition of ethyl azide: The role of intersystem crossings

10.1063/1.482043 ◽

2000 ◽

Vol 113 (6) ◽

pp. 2282-2289 ◽

Cited By ~ 27

Author(s):

Juan F. Arenas ◽

Juan I. Marcos ◽

Isabel López-Tocón ◽

Juan C. Otero ◽

Juan Soto

Keyword(s):

Thermal Decomposition ◽

Potential Energy ◽