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The Journal of Chemical Physics
Article . 2010 . Peer-reviewed
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Theoretical characterization of the SiC3H− anion

Authors: Inostroza, N.; Senent, María Luisa;

Theoretical characterization of the SiC3H− anion

Abstract

Highly correlated ab initio methods are used to predict the equilibrium structures and spectroscopic parameters of the SiC3H− anion. The total energies and physical properties are reported using CASSCF/MRCI, RCCSD(T), and RCCSD(T)-F12 approaches and extended basis sets. The search of stable geometries leads to a total of 12 isomers (4 linear and 8 cyclic), for which electronic ground states have close-shell configurations. The stability of the linear form, l-SiC3H−, is prominent. For the most stable linear isomer, the Be equilibrium rotational constant has been calculated with RCCSD(T) and a complete basis set. Core-correlation and vibrational effects have been taken into account to predict a B0 of 2621.68 MHz for l-SiC3H− and 2460.48 MHz for l-SiC3D−. The dipole moment of l-SiC3H− was found to be 2.9707 D with CASSCF/aug-cc-pV5Z and the electron affinity to be 2.7 eV with RCCSD(T)-F12A/aug-cc-pVTZ. Anharmonic spectroscopic parameters are derived from a quadratic, cubic, and quartic RCCSD(T)-F12A force field and second order perturbation theory. CASSCF/MRCI vertical excitations supply three metastable electronic states, Σ1+ Σ3+ and Δ3. Electron affinities calculated for a series of chains type SiCnH and SiCn (n=1–5) allow us to discuss the anion formation probabilities.

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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