Results 161 to 170 of about 4,770,410 (219)
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The valence and Rydberg states of dienes
Physical Chemistry Chemical Physics, 2020MC-PDFT can give the most accurate excitation energies for both valence and Rydberg states of 1,4-cyclohexadiene and 1,3-cyclohexadiene when the active space includes Rydberg orbitals.
Jiaxin Ning, Donald G. Truhlar
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Rydberg states of calcium fluoride
Physical Review Letters, 1993We derive the entire singly excited electronc level spectrum of a dipolar molecule (CaF) from atomic properties alone (the quantum defects of ${\mathrm{Cd}}^{+}$). In the approach presented here the motion of the lone electron is treated as a double scattering process involving the closed-shell ${\mathrm{Ca}}^{++}$ and ${\mathrm{F}}^{\mathrm ...
, Harris, , Jungen
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Molecular Rydberg states. Low-energy Rydberg states of azulene
The Journal of Physical Chemistry, 1983Electronic spectra of azulenes are discussed. The low-energy Rydberg states are emphasized. The 3d-Rydberg states lie at 45,000 to 50,000 cm/sup -1/. They are partially quenched by chemical substituents and totally quenched in condensed media. The 3p-Rydberg states lie at approx. 40,000 cm/sup -1/ in azulene and are largely quenched in all derivatives.
J. W. Lewis +3 more
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Circular Rydberg-state spectroscopy
Physical Review A, 1986We report the first observation of a resonance induced by a submillimeter wave between circular atomic Rydberg states of maximum angular momentum ($n=25$, ${m}_{l}=24\ensuremath{\rightarrow}n=24$, ${m}_{l}=23$ transition in lithium). This experiment is the first step towards a possible measurement of the Rydberg constant directly in frequency units ...
, Liang, , Gross, , Goy, , Haroche
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Insight into the Rydberg states of CH
The Journal of Chemical Physics, 2007Ab initio electronic structure calculations of a relatively large number of Rydberg states of the CH radical were carried out employing the multireference single and double excitation configuration interaction (MRD-CI) method. A Gaussian basis set of cc-pV5Z quality augmented with 12 diffuse functions was used together with an extensive treatment of ...
G J, Vázquez +4 more
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Rydberg states of the Kr2 molecule
The Journal of Chemical Physics, 1992Spectra attributed to transitions from the 5sσ a 3Σu+ metastable state of Kr2 to excited Rydberg states have been observed by intracavity and multipass absorption and by laser excitation spectroscopy. Four distinct Rydberg series converging on the X 2Σu+ core of Kr2+ have been identified.
D. J. Kane +5 more
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Journal of Molecular Spectroscopy, 1984
Abstract New uv absorption spectra have been observed for SiBr. Five Rydberg states are identified to the states (4sσ) 2 Σ + , (5sσ) 2 Σ + , (4pπ) 2 Π , (3dπ) 2 Π , and (3dδ) 2 Δ by comparison with SiF and SiCl.
G. Bosser, H. Bredohl, I. Dubois
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Abstract New uv absorption spectra have been observed for SiBr. Five Rydberg states are identified to the states (4sσ) 2 Σ + , (5sσ) 2 Σ + , (4pπ) 2 Π , (3dπ) 2 Π , and (3dδ) 2 Δ by comparison with SiF and SiCl.
G. Bosser, H. Bredohl, I. Dubois
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Journal of Molecular Spectroscopy, 1987
Abstract The Rydberg states of benzene arising from excitations from the highest-occupied π orbital to s-, p-, and d-type orbitals are treated theoretically. All electrons are included and the calculated states satisfy the energy variational theorem. Calculations are essentially SCF calculations with the only multideterminant interactions being those
A. Chattopadhyay, J.L. Whitten
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Abstract The Rydberg states of benzene arising from excitations from the highest-occupied π orbital to s-, p-, and d-type orbitals are treated theoretically. All electrons are included and the calculated states satisfy the energy variational theorem. Calculations are essentially SCF calculations with the only multideterminant interactions being those
A. Chattopadhyay, J.L. Whitten
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The Journal of Chemical Physics, 1988
The ground and first few excited electronic states of FH2 have been calculated by the MRD-CI method, in an effort to make predictions on the Rydberg spectrum of this molecule. The results show that the excited Rydberg states, up to the 4p levels (in the united atom notation), are bound and have minima at geometries similar to that of the cation FH+2 ...
I. D. Petsalakis +3 more
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The ground and first few excited electronic states of FH2 have been calculated by the MRD-CI method, in an effort to make predictions on the Rydberg spectrum of this molecule. The results show that the excited Rydberg states, up to the 4p levels (in the united atom notation), are bound and have minima at geometries similar to that of the cation FH+2 ...
I. D. Petsalakis +3 more
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The Journal of Chemical Physics, 1977
The ultraviolet spectrum of butadiene is a key element in interpreting the spectra of the conjugated polyenes. The lack of a detailed study of this molecule prompted us to examine the spectra of butadiene- d₀, 2, 3-d₂, 1, 1, 4, 4-d₄, and 1, 1, 2, 3, 4, 4-d₆.
Kenneth B. Wiberg +3 more
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The ultraviolet spectrum of butadiene is a key element in interpreting the spectra of the conjugated polyenes. The lack of a detailed study of this molecule prompted us to examine the spectra of butadiene- d₀, 2, 3-d₂, 1, 1, 4, 4-d₄, and 1, 1, 2, 3, 4, 4-d₆.
Kenneth B. Wiberg +3 more
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