Multireference calculations on the ground and lowest excited states and dissociation energy of LuF

AbstractLarge scale MRCI calculations have been performed to study the electronic ground state and low-lying excited states of the NCS molecule and its isomers. The isomer CNS is found to be stable and linear. It lies 1.29 eV higher in energy than NCS, while CSN has a much higher energy and is unstable. The dissociation energy of the NCS isomer has been calculated to be 4.25 eV. The isomerization paths between the 2Π ground states of both isomers have been mapped by CASSCF and MRCI calculations. The barriers for the NCS → CNS isomerization in 2A′ and 2A″ symmetry have cyclic forms and the barrier heights have been calculated to be 2.71 eV and 2.44 eV, respectively (MRCI). For both isomers, the collinear dissociation paths to the (diatomic + atom) fragments have been investigated by CASSCF calculations. Spectroscopic data are given for the X2Π ground state and for the A2Σ+ state of CNS. The results are compared with the valence isoelectronic system NCO.

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A study of the ground and excited states of Al3 and Al3−. II. Computational analysis of the 488nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energy

The Journal of Chemical Physics ◽

10.1063/1.3008056 ◽

2009 ◽

Vol 130 (2) ◽

pp. 024304 ◽

Cited By ~ 34

Author(s):

Stephen R. Miller ◽

Nathan E. Schultz ◽

Donald G. Truhlar ◽

Doreen G. Leopold

Keyword(s):

Excited States ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Photoelectron Spectrum ◽

Computational Analysis ◽

Bond Dissociation

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Vuv Spectra Y to Mo

International Astronomical Union Colloquium ◽

10.1017/s0252921100107808 ◽

1988 ◽

Vol 102 ◽

pp. 239

Author(s):

M.S.Z. Chaghtai

Keyword(s):

Excited States ◽

Spectral Analyses ◽

Vuv Spectra

Using R.D. Cowan’s computations (1979) and parametric calculations of Meinders et al (1982), old analyses are thoroughly revised and extended at Aligarh, of Zr III by Khan et al (1981), of Nb IV by Shujauddin et Chaghtai (1985), of Mo V by Tauheed at al (1985). Cabeza et al (1986) confirmed the last one largely.Extensive studies have been reported of the 1–e spectra, Zr IV (Rahimullah et al 1980; Acquista and Reader 1980), Nb V (Shujauddin et al 1982; Kagan et al 1981) and Mo VI (Edlén et al 1985). Some interacting 4p54d2levels of these spectra have been reported from our laboratory, also.Detailed spectral analyses of transitions between excited states have furnished complete energy values for J ≠ 1 levels of these spectra during 1970s and 80s. Shujauddin et al (1982) have worked out Nb VI and Tauheed et al (1984) Mo VII from our lab, while Khan et al (1981) share the work on Zr V with Reader and Acquista (1979).

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