Potential energy curve of Be2 in its ground electronic state

2006 ◽  
Vol 235 (2) ◽  
pp. 268-270 ◽  
Author(s):  
Vladimír Špirko
Keyword(s):  
Potential Energy ◽  
Electronic State ◽  
Potential Energy Curve ◽  
Ground Electronic State ◽  
Energy Curve

Potential Energy Curve of N2 in Its Ground Electronic State

2005 ◽  
Vol 70 (6) ◽  
pp. 731-739 ◽  
Author(s):  
Vladimír Špirko
Keyword(s):  
Experimental Data ◽  
Potential Energy ◽  
Ab Initio ◽  
Electronic State ◽  
Potential Energy Curve ◽  
Theoretical Data ◽  
Chem Phys ◽  
Potential Curve ◽  
Energy Curve ◽  
Reliable Prediction

The potential energy curve of N2 is constructed by morphing a very accurate (r12)-MR-ACPF ab initio potential within the framework of the reduced potential curve (RPC) approach of Jenč and Plíva. The actual morphing is performed by fitting the RPC parameters to highly accurate experimental ro-vibrational data. The resulting potential energy curve is in a close harmony with these data allowing thus for reliable prediction of the so-far unknown molecular states. The (r12)-MR-ACPF reduced potential is also used as a reference for fitting less accurate SR-CCSD and RMR-CCSD theoretical data of Li and Paldus (Li X., Paldus J.: J. Chem. Phys. 2000, 113, 9966). Though not fully quantitative, the fittings reveal high coincidence of the CCSD reduced potentials with their reference (r12)-MR-ACPF counterpart evidencing thus physical adequacy of the probed CCSD methods for rationalizing experimental data by means of the RPC approach.

Fitting an experimental potential energy curve for the 10(0+)[43Π0] electronic state of NaCs

2019 ◽  
Vol 151 (2) ◽  
pp. 024307
Author(s):  
Andrew Steely ◽  
Rachel L. Myers ◽  
Andrew Kortyna ◽  
John Huennekens ◽  
R. F. Malenda ◽  
...  
Keyword(s):  
Potential Energy ◽  
Electronic State ◽  
Potential Energy Curve ◽  
Energy Curve

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.

Sign in / Sign up

Export Citation Format

Share Document