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Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane

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Zeitschriftentitel: The Journal of Chemical Physics
Personen und Körperschaften: Gordon, Mark S.
In: The Journal of Chemical Physics, 69, 1978, 11, S. 4955-4961
Format: E-Article
Sprache: Englisch
veröffentlicht:
AIP Publishing
Schlagwörter:
Physical and Theoretical Chemistry
General Physics and Astronomy
author_facet Gordon, Mark S.
Gordon, Mark S.
author Gordon, Mark S.
spellingShingle Gordon, Mark S.
The Journal of Chemical Physics
Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
Physical and Theoretical Chemistry
General Physics and Astronomy
author_sort gordon, mark s.
spelling Gordon, Mark S. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.436484 <jats:p>The vertical excited states of silane are investigated using ten different basis sets to systematically compare the effects of (a) Rydberg functions, (b) diffuse d functions, (c) valence d functions, and (d) a split valence shell. Wavefunctions are generated using all singly excited configurations, excluding inner shells. The low-lying singlet states are dominated by excitations into the diffuse orbitals, while low-lying triplets have significant valence character. Valence d functions have a minor effect on excitation energies if an adequate valence sp basis set is used. The main effect of Rydberg d functions is to introduce additional Rydberg states below the first ionization potential and above the s and p Rydberg levels.</jats:p> Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane The Journal of Chemical Physics
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series The Journal of Chemical Physics
source_id 49
title Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
title_unstemmed Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
title_full Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
title_fullStr Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
title_full_unstemmed Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
title_short Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
title_sort excited states and photochemistry of saturated molecules. ix. vertical excited states of silane
topic Physical and Theoretical Chemistry
General Physics and Astronomy
url http://dx.doi.org/10.1063/1.436484
publishDate 1978
physical 4955-4961
description <jats:p>The vertical excited states of silane are investigated using ten different basis sets to systematically compare the effects of (a) Rydberg functions, (b) diffuse d functions, (c) valence d functions, and (d) a split valence shell. Wavefunctions are generated using all singly excited configurations, excluding inner shells. The low-lying singlet states are dominated by excitations into the diffuse orbitals, while low-lying triplets have significant valence character. Valence d functions have a minor effect on excitation energies if an adequate valence sp basis set is used. The main effect of Rydberg d functions is to introduce additional Rydberg states below the first ionization potential and above the s and p Rydberg levels.</jats:p>
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description <jats:p>The vertical excited states of silane are investigated using ten different basis sets to systematically compare the effects of (a) Rydberg functions, (b) diffuse d functions, (c) valence d functions, and (d) a split valence shell. Wavefunctions are generated using all singly excited configurations, excluding inner shells. The low-lying singlet states are dominated by excitations into the diffuse orbitals, while low-lying triplets have significant valence character. Valence d functions have a minor effect on excitation energies if an adequate valence sp basis set is used. The main effect of Rydberg d functions is to introduce additional Rydberg states below the first ionization potential and above the s and p Rydberg levels.</jats:p>
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publisher AIP Publishing
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series The Journal of Chemical Physics
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spelling Gordon, Mark S. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.436484 <jats:p>The vertical excited states of silane are investigated using ten different basis sets to systematically compare the effects of (a) Rydberg functions, (b) diffuse d functions, (c) valence d functions, and (d) a split valence shell. Wavefunctions are generated using all singly excited configurations, excluding inner shells. The low-lying singlet states are dominated by excitations into the diffuse orbitals, while low-lying triplets have significant valence character. Valence d functions have a minor effect on excitation energies if an adequate valence sp basis set is used. The main effect of Rydberg d functions is to introduce additional Rydberg states below the first ionization potential and above the s and p Rydberg levels.</jats:p> Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane The Journal of Chemical Physics
spellingShingle Gordon, Mark S., The Journal of Chemical Physics, Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane, Physical and Theoretical Chemistry, General Physics and Astronomy
title Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
title_full Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
title_fullStr Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
title_full_unstemmed Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
title_short Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
title_sort excited states and photochemistry of saturated molecules. ix. vertical excited states of silane
title_unstemmed Excited states and photochemistry of saturated molecules. IX. Vertical excited states of silane
topic Physical and Theoretical Chemistry, General Physics and Astronomy
url http://dx.doi.org/10.1063/1.436484