Electronic States of Molecules. II. Calculations of the Potential‐Energy Curve and Molecular Constants of LiH(X 1Σ+)

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.

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Potential energy curve study on the 3 Π electronic states of Ga X ( X = F, Cl, and Br) molecules

Chinese Physics B ◽

10.1088/1674-1056/22/12/123401 ◽

2013 ◽

Vol 22 (12) ◽

pp. 123401 ◽

Cited By ~ 1

Author(s):

Yun-Bin Cao ◽

Chuan-Lu Yang ◽

Mei-Shan Wang ◽

Xiao-Guang Ma

Keyword(s):

Potential Energy ◽

Potential Energy Curve ◽

Electronic States ◽

Energy Curve

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Quantum mechanical treatment of molecules. Part 1.—Calculation of the potential energy curve and molecular constants of the ground state of CO

Transactions of the Faraday Society ◽

10.1039/tf9666201993 ◽

1966 ◽

Vol 62 (0) ◽

pp. 1993-2003 ◽

Cited By ~ 9

Author(s):

R. C. Sahni ◽

C. D. La Budde ◽

B. C. Sawhney

Keyword(s):

Potential Energy ◽

Ground State ◽

Mechanical Treatment ◽

Potential Energy Curve ◽

Quantum Mechanical ◽

Energy Curve ◽

Molecular Constants ◽

Quantum Mechanical Treatment

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The D–X system of the CuI molecule

Canadian Journal of Physics ◽

10.1139/p92-121 ◽

1992 ◽

Vol 70 (9) ◽

pp. 764-771 ◽

Cited By ~ 1

Author(s):

G. P. Mishra ◽

V. B. Singh ◽

S. B. Rai

Keyword(s):

Fine Structure ◽

Potential Energy ◽

Potential Energy Curve ◽

Weighted Least Squares ◽

Energy Curve ◽

Molecular Constants ◽

Least Squares Fit ◽

Condon Factors ◽

Franck Condon ◽

Π State

The fine structure of the D–X system of the CuI molecule has been reinvestigated following a doubtful and incomplete analysis of this system by Nair and Upadhya. The rotational structure was photographed in emission in the second order of a 10.6 m grating spectrograph with 0.33 Å/mm dispersion. Though the transition of the system was found to be the same as suggested by Nair and Upadhya, the molecular constants are considerably modified. The various molecular constants (cm−1) determined for the D1π state by using a weighted least-squares-fit computer program are as follows: Bc, 0.067 040(4); αc, 0.000 420(4); Dc, 0.250 × 10−7(3); q, −0.000 272(1); rc, 2.445 02(6) Å (1 Å = 10−10 m). The potential energy curve for the D1π state and Franck–Condon factors and r-centroids for the D–X system have also been reported.

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