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.

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

scholarly journals The λ 4502 Band of NH

1935 ◽  
Vol 151 (874) ◽  
pp. 602-609 ◽  
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Current Discharge

From a consideration of the possible electron configurations in the NH molecule Mulliken predicted a stable 1 Ʃ + state lying about 1·9 volts above the ground state 3 Ʃ - . It is therefore to be anticipated that tran­sitions to this level from the known 1 II level will be observed simultaneously with the known 1 II → 1 ∆ transition. Mulliken estimated the shape of the potential energy curve for the 1 Ʃ + state; this corresponds to the existence of a 1 II → 1 Ʃ + band degraded to the red and lying in the neighbourhood of λ 4100. The plates from which the 1 II → 1 ∆ band was analysed were therefore examined for evidence of the 1 II → 1 Ʃ + band. After eliminating the numerous lines of the intense secondary spectrum of hydrogen which occurs in this region there remained only five unidentified lines. These are now seen to be the most intense lines of the Q branch of the λ 4502 band. The plates record the spectrum of a heavy current discharge in hydrogen containing a trace of nitrogen.

Potential energy curve of 1Σ+ Li+/He

1976 ◽  
Vol 15 (3) ◽  
pp. 409-414 ◽  
Author(s):  
P.C. Hariharan ◽  
V. Staemmler
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Energy Curve
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