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Analysis of the mutually perturbed (31.Pi.u, 41.Pi.u) ‹ X1.Sigma.g+ band system in Li2

Jedrzejewski-Szmek Z., Grochola A., Jastrzebski W., Kowalczyk P.

Optica Applicata

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2010

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Vol. 40, nr 3

577--585

EN

Excitation spectra of the 31.Pi.u and 41.Pi.u states of the 7Li2 lithium dimer were measured. Polarization labelling spectroscopy was used to limit visible transitions to one or a few vibrational progressions. Positions of the observed spectra are consistent with previous measurements, but the assignment of quantum numbers to transitions is new. Adiabatic potentials were constructed, and the rovibrational levels were found to be perturbed by nearby > .sigma. states, but also by interaction between both .Pi. states. Deperturbation analysis was attempted by extending the IPA method with a simultaneous treatment of two electronic states. Results of the deperturbation procedure are yet not fully satisfactory, but it is hoped that together with improved adiabatic potentials they will account for the positions of the observed energy levels.

2

Calculation of Vibrational Intensity Distribution for the 4 1Product sign Leftwards arrow 1 1N-ary sumation + Band System of NaLi

Tien Dung N., Xuan Khoa D., Canh Trung L., Huy Bang N.

Computational Methods in Science and Technology

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2010

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Vol. spec. iss. (2)

xx-xx

EN

In the framework of adiabatic approximation we perform numerical calculations of intensity distribution for the 4 1Product sign Leftwards arrow 1 1N-ary sumation+ band system of NaLi based on the Franck-Condon (FC) principle. Comparison between the calculated FC factors and the corresponding spectral lines observed recently reveals a good agreement. In addition, the internuclear distances at which the most favorable transitions occurred are caculated.

3

Wyznaczenie elektrycznego momentu dipolowego kationu ARH+

Molski M.

Wiadomości Chemiczne

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2006

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[Z] 60, 5-6

423-439

EN

Determination of the electric dipolar moment of a molecule is one of the most important procedures applied to characterize the molecule spectral activity, type of the chemical bonds between atoms forming the molecule and its geometry. Electric dipolar moment can be determined by making use of the Stark or Zeeman effects, quantum-mechanical ab initio calculations or from highly resolved MW and IR rotation-vibrational spectra using spectroscopic methods. Each of the methods mentioned has advantages and disadvantages. For example, the Stark method cannot be applied to molecular ions as under external electric field they are accelerated towards the wall of the discharge tube. In 1955 Townes et al., developed the method of determination of the dipolar moment using the Zeeman effect. This approach has been generalized in 1987 by Laughlin et al., and applied to ArH+ cation. They obtained the values: 1.4(4) D, 1.59(40) D and 3.0(6) D, which seriously differed from the ab initio result 2.2(1) D provided by Rosmus in 1979. The additional ab initio calculations performed by Pyykko et al., and then by Geertsen and Scuseria in 1989, confirmed the correctness of the result obtained earlier by Rosmus. In such circumstances only the application of a third independent method could provide a correct value of the electric dipolar moment of ArH+. Following this suggestion, Molski in 2001 applied the spectroscopic method to evaluate dipolar moment of ArH+ from highly resolved MW and IR spectra including pure rotational and vibration-rotational lines. The result obtained 2.12(55) D confirmed that ab initio calculations provided a reliable value of the dipolar moment of ArH+, whereas the experimental values obtained by Laughlin et al., were less accurate. The supplementary calculations performed for KrH+ and HeH+ indicate that the method of Laughlin et al. does not produce reliable values of the electric dipolar moment for diatomic ions, where as for polyatomic molecules this method is reliable.

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Exotic states of diatomic molecules and methods of their description

Kowalczyk P., Jastrzebski W., Pashov A.

Optica Applicata

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2006

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Vol. 36, nr 4

s. 511--522

EN

Various methods for representation of electronic states in diatomic molecules basing on experimental spectroscopic data are critically compared. The technique of point wise inverted perturbation approach (IPA) is indicated as the most suitable in case of states characterized by potential energy curves substantially different from the Morse potential. Recent developments of this technique are presented.

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Jakie własności cząsteczek dwuatomowych można wyznaczyć z widm wibracyjno-rotacyjnych?

Molski M.

Wiadomości Chemiczne

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1998

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[Z] 52, 9-10

713--726

EN

Highly resolved vibration-rotational spectra of diatomic molecules are a source of important information about their internal structure and physical properties including mechanical, extra-mechanical and electromagnetic properties. The mechanical effects are considered in terms of Born-Oppenheimer internuclear potential whereas extra mechanical properties constitute adiabatic and nonadiabatic effects. Electromagnetic properties of a molecule include dipole moment, electric polarity and rotational g-factor connected with molecular magnetisability. In this review we discuss a possibility to determine from the spectra not only the aforementioned properties but also a molecular susceptibility to rotational deformation caused by the centrifugal force. The theoretical considerations are illustrated by the analysis of highly resolved spectrum of the seven isotopomers of GeS including 74Ge32S, 70Ge32S, 76Ge32S, 73Ge32S, 72Ge32S, 74Ge33S and 74Ge34S, allowing us to determine the dipole moment, electric polarity and the rotational g-factor of this molecule.