The B′2Σ+ → X2Σ+ systems of MgH and MgD

1976 ◽  
Vol 54 (18) ◽  
pp. 1898-1904 ◽  
Author(s):  
Walter J. Balfour ◽  
Hugh M. Cartwright
Keyword(s):  
High Resolution ◽  
Potential Energy ◽  
Dissociation Energy ◽  
Potential Energy Curve ◽  
Energy Levels ◽  
Rotational Energy ◽  
Energy Curve ◽  
Molecular Constants ◽  
Vibrational Levels

The B′2Σ+ → X2Σ+ systems in MgH and MgD have been studied in emission at high resolution. Vibrational and rotational analyses, which have been performed for 37 bands of MgH and 16 bands of MgD, provide data on the following vibrational levels of the B′ state: MgH, ν = 0–9; MgD, ν = 0–2, 4–6. The following molecular constants (in cm−1) have been determined for the B′ state: MgH, Tc = 22 410, ωc = 828.4, ωcxc = 11.8, Bc = 2.585, Dc = 1.2 × 10−4; MgD, Tc = 22 415, ωc = 598.1, ωcxc = 6.4, Bc = 1.346, Dc = 2.6 × 10−5. The dissociation energy, Dc, in the B′ state is estimated to be 10 900 cm−1 (MgH), 11 200 cm−1 (MgD). The RKR potential energy curve for the B′ state has been calculated. A correlation of the rotational perturbations in the B′ → X system with the positions of rotational energy levels in the A2Π and B′2Σ+ states has been made. Observations for the low-lying states of MgH are compared with similar available data for related hydrides.

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.

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

New ab initio Potential Energy Curve and Vibrational Levels for the B1Σu+ State of the Hydrogen Molecule

1975 ◽  
Vol 53 (19) ◽  
pp. 2189-2197 ◽  
Author(s):  
W. Kotos ◽  
L. Wolniewicz
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Hydrogen Molecule ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Elliptic Coordinates ◽  
Dissociation Energies ◽  
Vibrational Levels ◽  
Nonadiabatic Effects ◽  
Experimental Values

The Born–Oppenheimer potential energy curve for the B1Σu+ state of the hydrogen molecule has been computed using a wave-function in the form of an 88 term expansion in elliptic coordinates and including the interelectronic distance. At R = Re the computed energy is 5.2 cm−1 lower than the previous most accurate value, in agreement with the prediction by Dabrowski and Herzberg. The new potential energy curve, with the previously computed adiabatic corrections, has been used to calculate the vibrational levels for H2, HD, and D2. The resulting dissociation energies differ from the experimental values by less than 1 cm−1. The discrepancies between the theoretical and experimental energies for various vibrational levels amount up to 12 cm−1 for H2 and 8 cm−1 for D2. Their analysis suggests that most of the discrepancy is due to the nonadiabatic effects, but partly also to incomplete convergence of the Born–Oppenheimer potential energy curve, especially at large internuclear separations.

LuF molecule: True potential energy curve and the dissociation energy

1984 ◽  
Vol 56 (1-4) ◽  
pp. 67-71 ◽  
Author(s):  
N. Rajamanickam ◽  
B. Narasimhamurthy
Keyword(s):  
Potential Energy ◽  
Dissociation Energy ◽  
Potential Energy Curve ◽  
Energy Curve
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