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

Juan F. Arenas; Juan I. Marcos; Isabel López-Tocón; Juan C. Otero; Juan Soto

doi:10.1063/1.482043

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

The Journal of Chemical Physics ◽

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 ◽

Potential Energy Surfaces ◽

Energy Surfaces

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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 ◽

Potential Energy Surfaces ◽

Organic Functional Groups ◽

Energy Surfaces

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

The Journal of Chemical Physics ◽

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 ◽

Potential Energy Surfaces ◽

Theoretical Study ◽

Energy Surfaces

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

The Journal of Chemical Physics ◽

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 ◽

Potential Energy Surfaces ◽

Conical Intersections ◽

Three Body ◽

Energy Surfaces

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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 ◽

Potential Energy Surfaces ◽

Conical Intersection ◽

Positional Disorder ◽

Polymer Aggregates ◽

Energy Surfaces

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

Physical Chemistry Chemical Physics ◽

10.1039/b211547f ◽

2003 ◽

Vol 5 (10) ◽

pp. 2039 ◽

Cited By ~ 5

Author(s):

S. Heilliette ◽

A. Delon ◽

D. Reignier ◽

T. Stoecklin ◽

J. C. Rayez

Keyword(s):

Potential Energy ◽

Long Range ◽

Density Of States ◽

Rate Constant ◽

Recombination Rate ◽

Potential Energy Surfaces ◽

Anomalous Density ◽

Recombination Rate Constant ◽

Energy Surfaces

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Role of the HNO3↔NOH Isomerization in reactions (i) NH(3Σ−)+O(3P) and (ii) N(4S)+OH(2Π): Ab initio calculations and quantum statistical Rice–Ramsperger–Kassel analysis of the potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.467508 ◽

1994 ◽

Vol 101 (5) ◽

pp. 3906-3915 ◽

Cited By ~ 9

Author(s):

Debasis Sengupta ◽

A. K. Chandra

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Quantum Statistical ◽

Energy Surfaces

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Dynamics Study of the O + HO2Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation†

The Journal of Physical Chemistry A ◽

10.1021/jp049575z ◽

2004 ◽

Vol 108 (41) ◽

pp. 8721-8730 ◽

Cited By ~ 20

Author(s):

Dora M. Silveira ◽

Pedro J. S. B. Caridade ◽

António J. C. Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Vibrational Excitation ◽

Energy Surfaces

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Reaction Dynamics of O(3P) + Propyne: II. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Ab Initio Coupled Triplet/Singlet Potential Energy Surfaces and Statistical Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b01564 ◽

2016 ◽

Vol 120 (27) ◽

pp. 4619-4633 ◽

Cited By ~ 13

Author(s):

Ilaria Gimondi ◽

Carlo Cavallotti ◽

Gianmarco Vanuzzo ◽

Nadia Balucani ◽

Piergiorgio Casavecchia

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Reaction Dynamics ◽

Branching Ratios ◽

Intersystem Crossing ◽

Primary Products ◽

Energy Surfaces

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Potential energy surfaces in atomic structure: The role of Coulomb correlation in the ground state of helium

Physical Review A ◽

10.1103/physreva.95.022502 ◽

2017 ◽

Vol 95 (2) ◽

Cited By ~ 1

Author(s):

L. D. Salas ◽

J. C. Arce

Keyword(s):

Potential Energy ◽

Atomic Structure ◽

Ground State ◽

Potential Energy Surfaces ◽

Coulomb Correlation ◽

Energy Surfaces

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Decomposition of Anthranil. Single Pulse Shock-Tube Experiments, Potential Energy Surfaces and Multiwell Transition-State Calculations. The Role of Intersystem Crossing†

The Journal of Physical Chemistry A ◽

10.1021/jp056339v ◽

2006 ◽

Vol 110 (27) ◽

pp. 8248-8258 ◽

Cited By ~ 4

Author(s):

Assa Lifshitz ◽

Carmen Tamburu ◽

Aya Suslensky ◽

Faina Dubnikova

Keyword(s):

Potential Energy ◽

Transition State ◽

Shock Tube ◽

Potential Energy Surfaces ◽

Single Pulse ◽

Intersystem Crossing ◽

Energy Surfaces

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