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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25848
|2 doi
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|a eng
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| 100 |
1 |
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|a Koput, Jacek
|e verfasserin
|4 aut
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| 245 |
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|a Ab initio structure and vibration-rotation dynamics of germylene, GeH2
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 23.07.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a Accurate structure and potential energy surface of germylene, GeH2 , in its ground electronic state X ˜ 1 A1 were determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent basis sets up to sextuple-zeta quality. The Born-Oppenheimer equilibrium structural parameters for the X ˜ 1 A1 state are estimated to be re (GeH) = 1.5793 Å and ∠e (HGeH) = 91.19∘ . The term value Te for the lowest excited electronic state ã3 B1 of GeH2 is predicted to be 9140 cm-1 . The vibration-rotation energy levels for the X ˜ 1 A1 state of the 74 GeH2 , 74 GeD2 , 72 GeH2 , and 70 GeH2 isotopologues were determined using a variational approach and compared with the experimental data. The role of the core-electron correlation, higher-order valence-electron correlation, scalar relativistic, spin-orbit, and adiabatic effects for prediction of the structure and vibration-rotation dynamics of the GeH2 molecule is discussed. © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a germylene
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| 650 |
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4 |
|a potential energy surface
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| 650 |
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4 |
|a structure
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| 650 |
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|a vibration-rotation energy levels
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 21 vom: 05. Aug., Seite 1911-1918
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|x 1096-987X
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|g volume:40
|g year:2019
|g number:21
|g day:05
|g month:08
|g pages:1911-1918
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|u http://dx.doi.org/10.1002/jcc.25848
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