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Equilibrium structure and spectroscopic constants of maleic anhydride
Structural Chemistry, 2010The quadratic, cubic, and semi-diagonal quartic force fields of maleic anhydride have been calculated at the MP2 level of theory employing the cc-pVTZ basis set. The spectroscopic constants derived from the force field are in excellent agreement with the corresponding experimental values.
Natalja Vogt +2 more
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Spectroscopic constants and potential energy curves for Hg2
Chemical Physics Letters, 1992Received 8 April 1992; in final form 12 May 1992 We compute the spectroscopic constants and potential energy curves of Hg, using relativistic ab initio complete active space multi-configuration self-consistent field followed by first-, second-order configuration interaction and relativistic configuration interaction calculations. Our computed constants
K. Balasubramanian, K.K. Das, D.W. Liao
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Potentiometric and Spectroscopic Determination of Equilibrium Constants
1980This lecture is concerned with the practical side of equilibrium studies. It is concerned above all with precision and accuracy and the practical methods available to the experimenter. The emphasis is on potentiometric methods as these are capable of the greatest accuracy, but the special role played by spectroscopic methods, usually in conjunction ...
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Optical constants of methyl-pentaphenylsilole by spectroscopic ellipsometry
Journal of Applied Physics, 2002The optical properties of 1-methyl-1,2,3,4,5-pentaphenylsilole thin films grown on silicon substrate were investigated using spectroscopic ellipsometry (SE). Accurate refractive index n and extinction coefficient k, in the wavelength range of 250 to 800 nm, were determined.
Peng, Huajun +7 more
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Theoretical microwave spectroscopic constants for CCN+ and CNC+
Chemical Physics Letters, 1982Large-scale single-reference state configuration interaction calculations are performed to determine equilibrium bond lengths and rotational constants Be for CCN+ and CNC+ as well as for C3 in their electronic ground states. The calculations for C3 are used to assess the accuracy of the results for the ionic species.
M. Yoshimine, W.P. Kraemer
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The Ground State Spectroscopic Constants of Formaldehyde
Journal of Molecular Spectroscopy, 2000, Müller +4 more
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Comment on: “Universal relation between spectroscopic constants”
Pramana, 2004Kaur and Mahajan [1] have claimed to derive a universal relation InG = 1.91578(±0.09727) + 0.97111(±0.03809) In Δ between the Sutherland parameter Δ(=ω er e 2 /2De) and the dimensionless parameterG(= 8ω exe/Be) for the ground as well as excited electronic states of ...
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Rotational spectrum and spectroscopic constants of ⋯ and ⋯
Chemical Physics Letters, 1998Z Kisiel, L Pszczółkowski
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Spectroscopic Constants of CF X 2Π Fluoromethylidyne
2017This chapter contains a tabular compilation of rotational spectroscopic constants and other spectroscopic constants of fluoromethylidyne at different quantum state.
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