What question did this study set out to answer?

To calculate the potential energy curves, electronic states, and spectroscopic properties of the silicon hydride (SiH) radical using high-level ab initio methods.

May 1, 1983Molecular Physics

Ab initioMRD-CI study of the electronic spectrum of SiH

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Authors

MLMarius LewerenzCentre National de la Recherche Scientifique PBPablo J. BrunaInje University SPSigrid D. PeyerimhoffUniversité Paris-Sud

Discussion

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Implication

Computational study reveals electronic states and predissociation mechanisms in silicon hydride, explaining observed spectroscopic features.

Key Points

To calculate the potential energy curves, electronic states, and spectroscopic properties of the silicon hydride (SiH) radical using high-level ab initio methods.
Performed multi-reference double-excitation configuration interaction (MRD-CI) calculations near full CI accuracy.
Employed double-zeta plus polarization (DZP) atomic orbital basis sets supplemented with f functions.
Computed ground, excited doublet, and uncharacterized quartet states, comparing properties against isovalent systems including PH+, CH, and NH+.
Demonstrated that the C 2Σ+ state corresponds to a secondary potential minimum of the B 2Σ+ state arising from an avoided crossing with a dissociative state.
Found that a strongly repulsive 4Π state causes predissociation of the 4s and 4p Rydberg series, explaining why transitions to these upper states have not been detected experimentally.
Calculated spectroscopic constants, transition moments, dipole moments, and dissociation energies that show close agreement with existing experimental data.

Cite This Study

Lewerenz et al. (1983) studied this question.

synapsesocial.com/papers/6a8aa9baea82e62cf6fd67a5 https://doi.org/10.1080/00268978300101001

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May 1, 1983Molecular Physics

Ab initioMRD-CI study of the electronic spectrum of SiH

View Full Paper

Ask AI

Bookmark

Authors

MLMarius LewerenzCentre National de la Recherche Scientifique PBPablo J. BrunaInje University SPSigrid D. PeyerimhoffUniversité Paris-Sud

Discussion

Member takes

Implication

Computational study reveals electronic states and predissociation mechanisms in silicon hydride, explaining observed spectroscopic features.

Key Points

To calculate the potential energy curves, electronic states, and spectroscopic properties of the silicon hydride (SiH) radical using high-level ab initio methods.
Performed multi-reference double-excitation configuration interaction (MRD-CI) calculations near full CI accuracy.
Employed double-zeta plus polarization (DZP) atomic orbital basis sets supplemented with f functions.
Computed ground, excited doublet, and uncharacterized quartet states, comparing properties against isovalent systems including PH+, CH, and NH+.
Demonstrated that the C 2Σ+ state corresponds to a secondary potential minimum of the B 2Σ+ state arising from an avoided crossing with a dissociative state.
Found that a strongly repulsive 4Π state causes predissociation of the 4s and 4p Rydberg series, explaining why transitions to these upper states have not been detected experimentally.
Calculated spectroscopic constants, transition moments, dipole moments, and dissociation energies that show close agreement with existing experimental data.

Cite This Study

Lewerenz et al. (1983) studied this question.

synapsesocial.com/papers/6a8aa9baea82e62cf6fd67a5 https://doi.org/10.1080/00268978300101001

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