Charge Transfer Processes for H + H2+ Reaction Employing Coupled 3D Wavepacket Approach on Beyond Born–Oppenheimer Based Ab Initio Constructed Diabatic Potential Energy Surfaces

2021 ◽  
Vol 125 (3) ◽  
pp. 731-745
Author(s):  
Sandip Ghosh ◽  
Tapas Sahoo ◽  
Michael Baer ◽  
Satrajit Adhikari
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Transfer Processes ◽  
Energy Surfaces

Ab initio potential energy surfaces of charge‐transfer reactions: F++CO→F+CO+

1990 ◽  
Vol 92 (4) ◽  
pp. 2505-2516 ◽  
Author(s):  
Koichi Yamashita ◽  
Keiji Morokuma ◽  
Yasushi Shiraishi ◽  
Isao Kusunoki
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Transfer Reactions ◽  
Charge Transfer Reactions ◽  
Energy Surfaces

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

2010 ◽  
Vol 133 (12) ◽  
pp. 124311 ◽  
Author(s):  
Massimiliano Bartolomei ◽  
Estela Carmona-Novillo ◽  
Marta I. Hernández ◽  
José Campos-Martínez ◽  
Ramón Hernández-Lamoneda
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

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

2001 ◽  
Vol 114 (2) ◽  
pp. 764 ◽  
Author(s):  
Garold Murdachaew ◽  
Alston J. Misquitta ◽  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Intermolecular Potential ◽  
Energy Surfaces

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

2000 ◽  
Vol 2 (4) ◽  
pp. 549-556 ◽  
Author(s):  
Thomas W. J. Whiteley ◽  
Abigail J. Dobbyn ◽  
J. N. L. Connor ◽  
George C. Schatz
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Quantum Scattering ◽  
Energy Surfaces
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