State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas

2016 ◽  
Vol 144 (11) ◽  
pp. 114304 ◽  
Author(s):  
Benjamin Jäger ◽  
Robert Hellmann ◽  
Eckard Bich ◽  
Eckhard Vogel
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Thermophysical Properties ◽  
Potential Energy Curve ◽  
State Of The Art ◽  
Energy Curve ◽  
Atom Pair

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

scholarly journals The ab initio potential energy curve of HNO(1A’)

2013 ◽  
Vol 62 (19) ◽  
pp. 193101
Author(s):  
Han Xiao-Qin ◽  
Xiao Xia-Jie ◽  
Liu Yu-Fang
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Curve ◽  
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.

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