Results 261 to 270 of about 163,188 (284)

Theoretical microwave spectroscopic constants for CCN+ and CNC+

Chemical Physics Letters, 1982
Large-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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Spectroscopic constants of gallium monohalides: a DFT study

Journal of Molecular Structure: THEOCHEM, 2004
Abstract Density-functional theory studies on the ground and the first excited states of gallium monohalide diatomic molecules are carried out, by using two local density approximations (LDAs) and four generalized gradient approximations (GGAs). The results obtained from different functionals are compared with the observed values and the theoretical ...
Xinzheng Yang, Meirong Lin, Wenli Zou, Baozheng Zhang   +3 more
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Spectroscopic constants and potential energy curves of SnF

Chemical Physics Letters, 1994
Abstract Spectroscopic constants and potential energy curves of 20 electronic states of SnF arising from valence dissociation limits are computed using the complete active space MCSCF (CASSCF) followed by first- and second-order configuration interaction (FOCI, SOCI) methods, which included up to one million configurations. Our computed spectroscopic
Dingguo Dai, K. Balasubramanian
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Spectroscopic constants and molecular properties of diatomic carbides

Journal of Molecular Spectroscopy, 2004
Abstract Spectroscopic constants and molecular properties of the diatomic carbides BeC, BC + , BC, NaC, and MgC in their ground states have been studied in detail using hybrid HF/DF B3LYP method. The effect of basis set on spectroscopic constants and molecular properties have been studied systematically with the improvement of the quality of the ...
S Midda, A.K Das
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Comment on: “Universal relation between spectroscopic constants”

Pramana, 2004
Kaur 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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Spectroscopic constants and potential energy curves of PbBr

Chemical Physics Letters, 1993
Abstract Complete active space SCF followed by first-order CI and second-order CI methods which included up to 607000 configurations were used to obtain the spectroscopic properties and potential energy curves of the states of PbBr radical. The relativistic CI method was employed to evaluate the spin—orbit interactions in the PbBr molecule.
Maria Benavides-Garcia, K. Balasubramanian   +1 more
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Spectroscopic constants and potential energy curves of GaBr

Journal of Molecular Spectroscopy, 1992
Abstract Spectroscopic constants and potential energy curves are computed for the low-lying states of GaBr using complete active space MCSCF (CASSCF) followed by configuration interaction (CI) calculations. Among the 15 electronic states of GaBr considered here, 11 states are bound, for which spectroscopic properties are calculated.
Gyoung-Bum Kim, K. Balasubramanian
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Potentiometric and Spectroscopic Determination of Equilibrium Constants

1980
This 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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Spectroscopic Constants of CF X 2Π Fluoromethylidyne

2017
This chapter contains a tabular compilation of rotational spectroscopic constants and other spectroscopic constants of fluoromethylidyne at different quantum state.
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Spectroscopic Constants of BrSb X 3Σ− Bromostibylene

2017
This chapter contains a tabular compilation of spectroscopic constants of bromostibylene at different quantum state.
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