Correlated ab initio investigations on the intermolecular and intramolecular potential energy surfaces in the ground electronic state of the O2−(XΠg2)− HF (XΣ+1) complex

2013 ◽  
Vol 138 (1) ◽  
pp. 014304 ◽  
Author(s):  
Wafaa M. Fawzy ◽  
Mahmoud Elsayed ◽  
Yuchen Zhang
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Electronic State ◽  
Potential Energy Surfaces ◽  
Ground Electronic State ◽  
Energy Surfaces

scholarly journals Diagonal Born–Oppenheimer corrections to the ground electronic state potential energy surfaces of ozone: improvement of ab initio vibrational band centers for the 16O3, 17O3 and 18O3 isotopologues

2020 ◽  
Vol 22 (42) ◽  
pp. 24257-24269 ◽  
Author(s):  
Attila Tajti ◽  
Péter G. Szalay ◽  
Roman Kochanov ◽  
Vladimir G. Tyuterev
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Electronic State ◽  
Potential Energy Surfaces ◽  
Vibrational Band ◽  
Ground Electronic State ◽  
Vibrational Levels ◽  
State Potential ◽  
Energy Surfaces

The accuracy of variationally calculated vibrational levels of ozone can be greatly improved by adding diagonal Born–Oppenheimer correction to the best available ab initio potential.

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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