Ground State Potential Energy Curve and Dissociation Energy of MgH†

2007 ◽  
Vol 111 (49) ◽  
pp. 12495-12505 ◽  
Author(s):  
Alireza Shayesteh ◽  
Robert D. E. Henderson ◽  
Robert J. Le Roy ◽  
Peter F. Bernath
Keyword(s):  
Potential Energy ◽  
Dissociation Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
State Potential

Ab initio determination of the ground-state potential energy curve for Ar2

1982 ◽  
Vol 85 (4) ◽  
pp. 423-427 ◽  
Author(s):  
M. Krauss ◽  
W.J. Stevens
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
State Potential

Positron and positronium chemistry by quantum Monte Carlo. V. The ground state potential energy curve of e+LiH

2000 ◽  
Vol 113 (15) ◽  
pp. 6154-6159 ◽  
Author(s):  
Massimo Mella ◽  
Gabriele Morosi ◽  
Dario Bressanini ◽  
Stefano Elli
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Positronium Chemistry ◽  
State Potential

Absorption spectrum of the Mg2 molecule

1970 ◽  
Vol 48 (7) ◽  
pp. 901-914 ◽  
Author(s):  
W. J. Balfour ◽  
A. E. Douglas
Keyword(s):  
Absorption Spectrum ◽  
Excited State ◽  
High Resolution ◽  
Potential Energy ◽  
Dissociation Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Vibrational Constants

The absorption spectrum of the Mg2 molecule, which occurs in a furnace containing Mg vapor, has been photographed with a high resolution spectrograph. The rotational structures of the bands have been analyzed and the rotational and vibrational constants of the two states determined. The bands are found to arise from a 1Σ–1Σ transition between a very lightly bonded ground state and a more stable excited state. The R.K.R. potential energy curve of the ground state, which has a dissociation energy of 399 cm−1, has been determined. The more important constants of the ground state are ωe = 51.12 cm−1, ωexe = 1.64 cm−1, re = 3.890 Å and those of the upper state are ωe = 190.61 cm−1, ωexe = 1.14 cm−1, re = 3.082 Å.

The ground state potential energy. Curve of Be2: Is the MBPT approach capable of predicting it?

1985 ◽  
Vol 96 (1) ◽  
pp. 59-79 ◽  
Author(s):  
Geerd H.F. Diercksen ◽  
Vladimir Kellō ◽  
Andrzej J. Sadlej
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
State Potential

Numerical MC SCF and CI calculations of the ground-state potential energy curve of N2

1985 ◽  
Vol 120 (2) ◽  
pp. 159-162 ◽  
Author(s):  
Walter C. Ermler ◽  
Chen-Wen Huang
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
State Potential ◽  
Ci Calculations

Dissociation energy for the ground state of AlO from true potential energy curve

1978 ◽  
Vol 19 (4) ◽  
pp. 455-459 ◽  
Author(s):  
N. Sreedhara Murthy ◽  
S.P. Bagare ◽  
B. Narasimha Murthy
Keyword(s):  
Potential Energy ◽  
Dissociation Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve

Potential Energy Curve and Dissociation Energy for the SnCl Molecule

1993 ◽  
Vol 58 (7) ◽  
pp. 1485-1490 ◽  
Author(s):  
Narayanan Rajamanickam ◽  
Natarajan Ponraj ◽  
Ponpandian Durai Ezhilarasan ◽  
Veluchamy Arumugachamy ◽  
Manuel Fernandez Gomez ◽  
...  
Keyword(s):  
Potential Energy ◽  
Dissociation Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Empirical Potential ◽  
Best Fitting ◽  
Expansion Coefficients ◽  
Electronic Ground

The potential energy curve for the electronic ground state of the SnCl molecule has been constructed by the Rydberg-Klein-Rees method in the modification by Vanderslice and collaborators. Empirical potential functions, of five parameters by Hulburt and Hirschfelder, of three parameters by Lippincott and collaborators, and that by Szoke and Baitz using the electronegativity are examined for their adequacy to represent the true curve. The five parameters by Hulburt-Hirschfelder function, U(r) = De[(1 - e-x)2 + c x3 e-2x (1 + bx)], was found to be the best fitting function and it was used for the determination of the dissociation energy. The estimated value attained for dissociation energy is 346 ± 8 kJ mol-1. For this value of dissociation energy, the estimated values for parameters and expansion coefficients are c = 0.06864, b = -0.363738, a0 = 2.759 . 103 m-1, a1 = 2.876 and a2 = 4.013, a0, a1 and a2, being the Dunham's coefficients.

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