Photodissociation of the CH3O and CH3S radical molecules: an ab initio electronic structure study

Structure Study ◽

Spin Orbit ◽

Energy Surfaces ◽

Ab Initio Electronic Structure

Potential-energy surfaces and spin–orbit couplings involved in the photodissociation of the CH3O and CH3S radicals have been investigated.

A Self-Starting Method for Obtaining Analytic Potential-Energy Surfaces from ab Initio Electronic Structure Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp8085232 ◽

2009 ◽

Vol 113 (5) ◽

pp. 869-877 ◽

Cited By ~ 10

Author(s):

P. M. Agrawal ◽

M. Malshe ◽

R. Narulkar ◽

L. M. Raff ◽

M. Hagan ◽

...

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Energy Surfaces ◽

Structure Calculations ◽

Analytic Potential ◽

Ab Initio Electronic Structure

Influence of Spin−Orbit Effects on Chemical Reactions: Quantum Scattering Studies for the Cl(2P) + HCl → ClH + Cl(2P) Reaction Using Coupled ab Initio Potential Energy Surfaces†

The Journal of Physical Chemistry A ◽

10.1021/jp034680e ◽

2003 ◽

Vol 107 (37) ◽

pp. 7278-7289 ◽

Cited By ~ 17

Author(s):

George C. Schatz ◽

Marlies Hankel ◽

T. W. J. Whiteley ◽

J. N. L. Connor

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Chemical Reactions ◽

Quantum Scattering ◽

Spin Orbit ◽

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules ◽

Recent Advances in Electronic Structure Theory and Their Influence on the Accuracy of Ab initio Potential Energy Surfaces

10.1007/978-94-009-0945-8_1 ◽

1989 ◽

pp. 1-21 ◽

Cited By ~ 2

Author(s):

Charles W. Bauschlicher ◽

Stephen R. Langhoff ◽

Peter R. Taylor

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Ab Initio ◽

Electronic Structure Theory ◽

Structure Theory ◽

Recent Advances ◽

The electronic structure of small metallic clusters. Part IV: Ab initio calculations of the potential energy surfaces for the interaction of molecular hydrogen with small Lin (n = 3, 4, 5) clusters

Journal of Molecular Catalysis ◽

10.1016/0304-5102(81)85081-x ◽

1981 ◽

Vol 13 (3) ◽

pp. 339-354 ◽

Cited By ~ 3

Author(s):

Piercarlo Fantucci ◽

Glanfranco Pacchioni ◽

Renato Ugo ◽

Jaime Fernandez-Rico

Keyword(s):

Electronic Structure ◽

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Hydrogen ◽

Metallic Clusters ◽

Is the Ar-Br2(X1Sigma+g van der Waals complex linear rather than T-shaped? A study in terms of ab initio based potential energy surfaces

Molecular Physics ◽

10.1080/002689799164874 ◽

1999 ◽

Vol 96 (7) ◽

pp. 1043-1049 ◽

Cited By ~ 1

Author(s):

F. Y. NAUMKIN

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Van Der Waals ◽

Van Der Waals Complex ◽

Complex Linear ◽

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 ◽

Global ab initio potential energy surfaces for the O2(Σ3g−)+O2(Σ3g−) interaction

The Journal of Chemical Physics ◽

10.1063/1.3479395 ◽

2010 ◽

Vol 133 (12) ◽

pp. 124311 ◽

Cited By ~ 30

Author(s):

Massimiliano Bartolomei ◽

Estela Carmona-Novillo ◽

Marta I. Hernández ◽

José Campos-Martínez ◽

Ramón Hernández-Lamoneda

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1331101 ◽

2001 ◽

Vol 114 (2) ◽

pp. 764 ◽

Cited By ~ 37

Author(s):

Garold Murdachaew ◽

Alston J. Misquitta ◽

Robert Bukowski ◽

Krzysztof Szalewicz

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Intermolecular Potential ◽

Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H2→HF+H reaction on two ab initio potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.477401 ◽

1998 ◽

Vol 109 (17) ◽

pp. 7224-7237 ◽

Cited By ~ 63

Author(s):

J. F. Castillo ◽

B. Hartke ◽

H.-J. Werner ◽

F. J. Aoiz ◽

L. Bañares ◽

...

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Beam ◽

Quantum Mechanical ◽

Nonadiabatic wave packet dynamics on the coupled / electronic states of NO2 based on new ab initio potential energy surfaces

Chemical Physics ◽

10.1016/s0301-0104(00)00204-4 ◽

2000 ◽

Vol 259 (2-3) ◽

pp. 211-226 ◽

Cited By ~ 56

Author(s):

S. Mahapatra ◽

H. Köppel ◽

L.S. Cederbaum ◽

P. Stampfuß ◽

W. Wenzel

Keyword(s):

Potential Energy ◽

Wave Packet ◽

Ab Initio ◽

Electronic States ◽

Wave Packet Dynamics ◽