Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces

Transition States ◽

Reaction Pathways ◽

Reaction dynamics of Mg(3s3p 1P1) with CH4: Elucidation of reaction pathways for the MgH product by the measurement of temperature dependence and the calculation of ab initio potential energy surfaces

10.1063/1.470794 ◽

1996 ◽

Vol 104 (4) ◽

pp. 1370-1379 ◽

Cited By ~ 16

Author(s):

Dean‐Kuo Liu ◽

Yaw‐Ren Ou ◽

King‐Chuen Lin

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Temperature Dependence ◽

Reaction Dynamics ◽

Reaction Pathways ◽

Locating all transition states and studying the reaction pathways of potential energy surfaces

10.1063/1.478850 ◽

1999 ◽

Vol 110 (18) ◽

pp. 9259-9295 ◽

Cited By ~ 41

Author(s):

K. M. Westerberg ◽

C. A. Floudas

Keyword(s):

Potential Energy ◽

Transition States ◽

Reaction Pathways ◽

Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths

10.1063/1.4883916 ◽

2014 ◽

Vol 140 (24) ◽

pp. 244310 ◽

Cited By ~ 18

Author(s):

Miho Isegawa ◽

Fengyi Liu ◽

Satoshi Maeda ◽

Keiji Morokuma

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Reaction Pathways ◽

Ab initio calculation for potential energy surfaces relevant to the microscopic reaction pathways for Mg(3s3p1P1)+H2→MgH(2Σ+)+H

10.1063/1.475519 ◽

1998 ◽

Vol 108 (4) ◽

pp. 1475-1484 ◽

Cited By ~ 13

Author(s):

Yaw-Ren Ou ◽

Dean-Kuo Liu ◽

King-Chuen Lin

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ab Initio Calculation ◽

Reaction Pathways ◽

Microscopic Reaction ◽

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 ◽