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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26026
|2 doi
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|a eng
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1 |
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|a Koput, Jacek
|e verfasserin
|4 aut
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|a Ab Initio Ground-State Potential Energy Function and Vibration-Rotation Energy Levels of Aluminum Monohydride
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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 04.03.2020
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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 The accurate ground-state potential energy function of aluminum monohydride (AlH) has been determined from ab initio calculations using the multireference averaged coupled-pair functional (MR-ACPF) method in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The vibration-rotation energy levels of the two isotopologues, AlH and AlD, were predicted to near the "spectroscopic" accuracy. The importance of electron correlation beyond the MR-ACPF level of approximation, the scalar relativistic, spin-orbit, adiabatic, and nonadiabatic effects was discussed. © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a aluminum monohydride
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| 650 |
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4 |
|a potential energy function
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| 650 |
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4 |
|a spectroscopic constants
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 29 vom: 05. Nov., Seite 2522-2529
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:40
|g year:2019
|g number:29
|g day:05
|g month:11
|g pages:2522-2529
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|u http://dx.doi.org/10.1002/jcc.26026
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