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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23921
|2 doi
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|a eng
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| 100 |
1 |
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|a Farhat, Ayman
|e verfasserin
|4 aut
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| 245 |
1 |
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|a Ab initio calculations of the ground and excited states of the ZrN molecule including spin-orbit effects
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|c 2015
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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 Completed 20.07.2015
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|a Date Revised 21.05.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2015 Wiley Periodicals, Inc.
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|a The electronic structures with spin-orbit effects of the zirconium nitride ZrN molecule are investigated by the methods of multireference single and double configuration interaction. The potential energy curves are calculated along with the spectroscopic constants for the lowest-lying 34 spin-orbit states Ω in ZrN. A good agreement is displayed by comparing the calculated spectroscopic constants with those available experimentally. The permanent dipole moments are calculated along with the vibrational energies. New results are obtained in this work for 29 spin-orbit states and their spectroscopic constants calculated
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|a Journal Article
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|a ZrN molecule
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|a potential energy curves
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|a spectroscopic constants
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| 650 |
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4 |
|a theoretical spin-orbit calculations
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| 700 |
1 |
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|a Abdul-Al, Saleh N
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 16 vom: 15. Juni, Seite 1252-8
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
1 |
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|g volume:36
|g year:2015
|g number:16
|g day:15
|g month:06
|g pages:1252-8
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|u http://dx.doi.org/10.1002/jcc.23921
|3 Volltext
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