Quantum scattering on coupled ab initio potential energy surfaces for the Cl(2P)+HCl→ClH+Cl(2P) reaction

Quantum Scattering ◽

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 ◽

Collisional excitation of interstellar PO(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

Physical Chemistry Chemical Physics ◽

10.1039/c7cp05605b ◽

2018 ◽

Vol 20 (8) ◽

pp. 5407-5414 ◽

Cited By ~ 7

Author(s):

François Lique ◽

Izaskun Jiménez-Serra ◽

Serena Viti ◽

Sarantos Marinakis

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Inelastic Scattering ◽

Ab Initio ◽

Energy Surface ◽

Quantum Scattering ◽

Collisional Excitation ◽

The inelastic scattering of PO (X, v = 0) has been investigated by quantum scattering calculations using a new potential energy surface.

The dynamics of the prototype abstraction reaction Cl(2P3/2,1/2)+ H2: A comparison of crossed molecular beam experiments with exact quantum scattering calculations on coupled ab initio potential energy surfaces

Physical Chemistry Chemical Physics ◽

10.1039/b410119g ◽

2004 ◽

Vol 6 (21) ◽

pp. 5007 ◽

Cited By ~ 26

Author(s):

Nadia Balucani ◽

Dimitris Skouteris ◽

Giovanni Capozza ◽

Enrico Segoloni ◽

Piergiorgio Casavecchia ◽

...

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Molecular Beam ◽

Quantum Scattering ◽

Exact Quantum ◽

Abstraction Reaction ◽

Energy Surfaces ◽

Crossed Molecular Beam

Ab initio potential energy surfaces and quantum scattering studies of NO(X 2Π) with He: Λ‐doublet resolved rotational and electronic fine‐structure transitions

10.1063/1.470323 ◽

1995 ◽

Vol 103 (16) ◽

pp. 6973-6983 ◽

Cited By ~ 38

Author(s):

Moonbong Yang ◽

Millard H. Alexander

Keyword(s):

Fine Structure ◽

Potential Energy ◽

Ab Initio ◽

Quantum Scattering ◽

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

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

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

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 ◽