Theoretical characterization of the potential energy curve for hydrogen atom addition to molecular oxygen

1981 ◽  
Vol 74 (6) ◽  
pp. 3482-3488 ◽  
Author(s):  
Thom. H. Dunning ◽  
Stephen P. Walch ◽  
Marvin M. Goodgame
Keyword(s):  
Hydrogen Atom ◽  
Potential Energy ◽  
Molecular Oxygen ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Theoretical Characterization

Accurate Potential Energy Curve for B2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum

2012 ◽  
Vol 116 (7) ◽  
pp. 1717-1729 ◽  
Author(s):  
Laimutis Bytautas ◽  
Nikita Matsunaga ◽  
Gustavo E. Scuseria ◽  
Klaus Ruedenberg
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Potential Energy Curve ◽  
Vibration Spectrum ◽  
Energy Curve

The theoretical determination of the B 1Πu potential energy curve for Li2

1977 ◽  
Vol 66 (3) ◽  
pp. 1135-1140 ◽  
Author(s):  
Luis R. Kahn ◽  
Thom H. Dunning ◽  
Nicholas W. Winter ◽  
William A. Goddard
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Theoretical Determination

Potential energy curve of the ground state of the titanium dimer

1999 ◽  
Vol 461-462 ◽  
pp. 351-357 ◽  
Author(s):  
Yoshi-ichi Suzuki ◽  
Takeshi Noro ◽  
Fukashi Sasaki ◽  
Hiroshi Tatewaki
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve

DFT/TDDFT investigation on the UV-vis absorption and fluorescence properties of alizarin dye

2015 ◽  
Vol 17 (9) ◽  
pp. 6374-6382 ◽  
Author(s):  
Anna Amat ◽  
Costanza Miliani ◽  
Aldo Romani ◽  
Simona Fantacci
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Emission Spectra ◽  
Fluorescence Properties ◽  
Energy Curve ◽  
Vibrational Modes

Potential energy curve for the ESIPT. Top inset: vibrationally resolved emission spectra computed for both tautomers. Bottom insets: main vibrational modes.

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