Global Mapping of Equilibrium and Transition Structures on Potential Energy Surfaces by the Scaled Hypersphere Search Method:  Applications to ab Initio Surfaces of Formaldehyde and Propyne Molecules

2005 ◽  
Vol 109 (25) ◽  
pp. 5742-5753 ◽  
Author(s):  
Satoshi Maeda ◽  
Koichi Ohno
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Search Method ◽  
Transition Structures ◽  
Global Mapping ◽  
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
Sign in / Sign up

Export Citation Format

Share Document