The determination of potential energy curve and dipole moment of the (5)0+ electronic state of 85Rb133Cs molecule by high resolution photoassociation spectroscopy

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.

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Potential Energy Curve of N2 in Its Ground Electronic State

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20050731 ◽

2005 ◽

Vol 70 (6) ◽

pp. 731-739 ◽

Cited By ~ 4

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

Canadian Journal of Physics ◽

10.1139/p76-229 ◽

1976 ◽

Vol 54 (18) ◽

pp. 1898-1904 ◽

Cited By ~ 28

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.

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