Results 271 to 280 of about 3,606,632 (351)
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Spectroscopic constants and potential energy curves of AsF
Chemical Physics Letters, 1995Spectroscopic constants of low-lying bound electronic states and potential energy curves of 19 electronic states of PF arising from the valence dissociation limits are computed using the complete active space self-consistent field (CASSCF) followed by first- and second-order configuration interaction (FOCI, SOCI) methods, which included up to 0.9 ...
Lida Latifzadeh, K. Balasubramanian
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Spectroscopic Constants and Potential Energy Curves for GeF
Journal of Molecular Spectroscopy, 1993Abstract Spectroscopic constants and potential energy curves of several low-lying electronic states of the GeBr radical are computed using the complete active space multiconfiguration self-consistent filed (CASSCF) followed by first- and second-order configuration interaction (FOCI, SOCI) methods which included up to a million configurations.
BALASUBRAMANIAN,K, LIAO,DW
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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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Spectroscopic Constants of Chiral Isomers of Acetamide
The Journal of Physical Chemistry AOne of the major achievements of computational chemistry response theory is its ability to calculate atomic and molecular properties and, thus, aid experimentalists. Spectroscopists, in particular, have benefitted from theoretical modeling to help predict and interpret their spectra. In this paper, we continue previous work on providing highly accurate
Roger D. Amos, Rika Kobayashi
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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 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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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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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 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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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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