Results 271 to 280 of about 46,586 (311)
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Constant width approximations for large spectroscopic calculations
Nuclear Physics A, 1975Abstract The widths which along with the centroids define the strength distributions for the subspaces of a given ( mJT ) space are found to be clustered within a narrow range of values. Approximations to the fixed- JT averaging spectral distribution method based on this factor are suggested and their accuracies discussed. Using these approximations,
Lougheed, G. D., Wong, S. S.
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On the ground-state spectroscopic constants of Tl2
The Journal of Chemical Physics, 2000The ground-state Re, ωe, and De of Tl2 are evaluated using the multireference Kramers’ restricted configuration interaction method with relativistic effective core potential and spin–orbit operators. The best computed (estimated) values are 3.11 (3.05) Å, 75 (79) cm−1, and 0.34 (0.38) eV. These results are in accordance with the Raman experimental data
Young-Kyu Han, Kimihiko Hirao
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Spectroscopic and Geometrical Constants of Molecules
1998The spectroscopic and geometrical constants of diatomic molecules and the most important parameters for simple polyatomic molecules (the fundamental vibrational frequencies, rotational and geometrical constants) are presented in this chapter.
Sergei V. Khristenko +2 more
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Universal relation between spectroscopic constants
Pramana, 2002A universal relation between the Sutherland parameter, Δ (= k e r /2 /2D e) and the dimensionless parameter G (= 8ω
Sarvpreet Kaur, C G Mahajan
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Spectroscopic constants for tritiated and deuterated
Canadian Journal of Physics, 1984Theoretical vibration–rotation coefficients for tritiated and deuterated [Formula: see text] are reported for Carney and Porter's ab initio electronic CI potential energy surface. In the calculation of coefficients connecting the zero-point and fundamental states of vibration, accurate vibrational CI wave functions, consisting of 220 configuration ...
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Theoretical spectroscopic constants of the GaN molecule
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 1999Fourth-order multi-reference coupled pair approximation (MRCPA-4) calculations were performed to predict spectroscopic constants of the gallium nitride (GaN) diatomic molecule. The calculations showed that the ground state is 3Σ− but that the 3Π state is low lying and separated from the former by 0.5 eV.
Yuji Mochizuki, Kiyoshi Tanaka
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Spectroscopic determination of the optical deformation-potential constant in semiconductors
Physical Review Letters, 1991The optical deformation-potential constant, otherwise inaccessible in undoped materials, is measured in CdSe by optical spectroscopy with subpicosecond time resolution. The phonon-assisted transitions from B to A excitons occur with a decay time of 0.9 ps, determined by pump-and-probe experiments.
, Braun +3 more
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Ab initio Spectroscopic constants and the equilibrium geometry of HCCF
Chemical Physics Letters, 1993Abstract An accurate equilibrium geometry has been obtained for HCCF by combination of experimental and ab initio data at the CCSD (T) level: r e (CH) = 1.0591 A, R 1e (CC) = 1.1961 A and R 2e (CF) = 1.2765 A. Calculated and experimental spectroscopic constants for various isotopomers of monofluoroacetylene compare well with each other and many
P. Botschwina +4 more
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Universal scaling features of spectroscopic constants for diatomic systems
The Journal of Chemical Physics, 2006Based on a new criterion that was proposed to search for the universality of spectroscopic constants for bound ground-state diatomics [R. H. Xie and P. S. Hsu, Phys. Rev. Lett. 96, 243201 (2006)], we have found universal scaling relations between spectroscopic constants of diatomic systems with s-, p-, and d-type valence-shell constituents.
Rui-Hua, Xie, Michael C, Heaven
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Rovibrational energies and spectroscopic constants for H2O−Ng complexes
Journal of Molecular Modeling, 2014In this work, rovibrational energies and spectroscopic constants for the water -Ng complexes (Ng = He, Ne, Ar, Kr and Xe) were calculated through two different approaches (by solving the Nuclear Schrödinger equation and by applying the Dunham's method) and using two different potential energy curves (PEC).
Wiliam F, da Cunha +5 more
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