QUAD EFG - Revision history

Csheldon at 15:30, 26 May 2025

2025-05-26T15:30:48Z

← Older revision		Revision as of 15:30, 26 May 2025
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	Description: nuclear quadrupole moment (in millbarn) for the atomic types on the {{FILE\|POTCAR}} file.		Description: nuclear quadrupole moment (in millbarn) for the atomic types on the {{FILE\|POTCAR}} file.
	----		----
	Setting the {{TAG\|QUAD_EFG}}-tag allows the conversion of the ''V''<sub>zz</sub> (see {{TAG\|LEFG}}) values into the quadrupole coupling constants ''C''<sub>q</sub> often encountered in NMR literature.		Setting the {{TAG\|QUAD_EFG}} tag allows the conversion of the ''V''<sub>zz</sub> (see {{TAG\|LEFG}}) values into the quadrupole coupling constants ''C''<sub>q</sub> often encountered in NMR literature.
	The conversion formula is as follows (''Q'' is the element and isotope specific quadrupole moment):		The conversion formula is as follows (''Q'' is the element and isotope specific quadrupole moment):
	:<math>		:<math>
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	</math>		</math>
	{{NB\|tip\|Several definitions of <math> C_q</math> are used in the NMR community.}}		{{NB\|tip\|Several definitions of <math> C_q</math> are used in the NMR community.}}
	The {{TAG\|QUAD_EFG}}-tag specifies the nuclear quadrupole moment in millibarns for each atomic species, in the same		The {{TAG\|QUAD_EFG}} tag specifies the nuclear quadrupole moment in millibarns for each atomic species, in the same
	order as in the {{FILE\|POTCAR}} file. The output ''C''<sub>q</sub> is in MHz. An online compilation of nuclear quadrupole moments can be found online in a database {{Cite\|pyykko:web}} or in Ref. {{Cite\|pyykko:molphys:2008}} (updated numbers in Ref. {{Cite\|pyykko:molphys:2017}}).		order as in the {{FILE\|POTCAR}} file. The output ''C''<sub>q</sub> is in MHz. An online compilation of nuclear quadrupole moments can be found online in a database {{Cite\|pyykko:web}} or in Ref. {{Cite\|pyykko:molphys:2008}} (updated numbers in Ref. {{Cite\|pyykko:molphys:2017}}).

	Suppose a solid contains Al, C, and Si, then the {{TAG\|QUAD_EFG}}-tag could read:		Suppose a solid contains Al, C, and Si, then the {{TAG\|QUAD_EFG}} tag could read:

	QUAD_EFG = 146.6 33.27 0.0		QUAD_EFG = 146.6 33.27 0.0

Csheldon at 11:38, 6 March 2025

2025-03-06T11:38:43Z

← Older revision		Revision as of 11:38, 6 March 2025
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	{{NB\|tip\|Several definitions of <math> C_q</math> are used in the NMR community.}}		{{NB\|tip\|Several definitions of <math> C_q</math> are used in the NMR community.}}
	The {{TAG\|QUAD_EFG}}-tag specifies the nuclear quadrupole moment in millibarns for each atomic species, in the same		The {{TAG\|QUAD_EFG}}-tag specifies the nuclear quadrupole moment in millibarns for each atomic species, in the same
	order as in the {{FILE\|POTCAR}} file. The output ''C''<sub>q</sub> is in MHz. An online compilation of nuclear quadrupole moments can be found ~~[http~~:~~//www.chem.helsinki.fi/~pyykko/Q2008.pdf here]~~ or in Ref. {{Cite\|pyykko:molphys:2008}} (updated numbers in Ref. {{Cite\|pyykko:molphys:2017}}).		order as in the {{FILE\|POTCAR}} file. The output ''C''<sub>q</sub> is in MHz. An online compilation of nuclear quadrupole moments can be found online in a database {{Cite\|pyykko:web}} or in Ref. {{Cite\|pyykko:molphys:2008}} (updated numbers in Ref. {{Cite\|pyykko:molphys:2017}}).

	Suppose a solid contains Al, C, and Si, then the {{TAG\|QUAD_EFG}}-tag could read:		Suppose a solid contains Al, C, and Si, then the {{TAG\|QUAD_EFG}}-tag could read:

Csheldon at 15:03, 27 February 2025

2025-02-27T15:03:23Z

← Older revision		Revision as of 15:03, 27 February 2025
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	Suppose a solid contains Al, C, and Si, then the {{TAG\|QUAD_EFG}}-tag could read:		Suppose a solid contains Al, C, and Si, then the {{TAG\|QUAD_EFG}}-tag could read:

	QUAD_EFG = 146.6 33.27 0		QUAD_EFG = 146.6 33.27 0.0

	<sup>27</sup>Al is the stable isotope of Al with a natural abundance of 100% and ''Q''=146.6.		<sup>27</sup>Al is the stable isotope of Al with a natural abundance of 100% and ''Q''=146.6.

Csheldon at 15:03, 27 February 2025

2025-02-27T15:03:09Z

← Older revision		Revision as of 15:03, 27 February 2025
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	<sup>27</sup>Al is the stable isotope of Al with a natural abundance of 100% and ''Q''=146.6.		<sup>27</sup>Al is the stable isotope of Al with a natural abundance of 100% and ''Q''=146.6.
	The stable isotopes <sup>12</sup>C and <sup>13</sup>C are not quadrupolar nuclei, however, the radioactive		The stable isotopes <sup>12</sup>C and <sup>13</sup>C are not quadrupolar nuclei, however, the radioactive
	<sup>11</sup>C is. It has ''Q''=33.27. For Si it ~~is pointless~~ to calculate a ''C''<sub>q</sub>~~: again all stable isotopes have I≤1/2~~. No moments are known for the other isotopes.		<sup>11</sup>C is. It has ''Q''=33.27. For Si, all stable isotopes have I≤1/2, making it redundant to calculate a ''C''<sub>q</sub>. No moments are known for the other isotopes.
	{{NB\|important\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}		{{NB\|important\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}
	== Related tags and articles ==		== Related tags and articles ==

Csheldon at 14:59, 27 February 2025

2025-02-27T14:59:28Z

← Older revision		Revision as of 14:59, 27 February 2025
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	C_q = \frac{e Q V_{zz}}{h}.		C_q = \frac{e Q V_{zz}}{h}.
	</math>		</math>
			{{NB\|tip\|Several definitions of <math> C_q</math> are used in the NMR community.}}
	The {{TAG\|QUAD_EFG}}-tag specifies the nuclear quadrupole moment in millibarns for each atomic species, in the same		The {{TAG\|QUAD_EFG}}-tag specifies the nuclear quadrupole moment in millibarns for each atomic species, in the same
	order as in the {{FILE\|POTCAR}} file. The output ''C''<sub>q</sub> is in MHz. An online compilation of nuclear quadrupole moments can be found [http://www.chem.helsinki.fi/~pyykko/Q2008.pdf here] or in Ref. {{Cite\|pyykko:molphys:2008}} (updated numbers in Ref. {{Cite\|pyykko:molphys:2017}}).		order as in the {{FILE\|POTCAR}} file. The output ''C''<sub>q</sub> is in MHz. An online compilation of nuclear quadrupole moments can be found [http://www.chem.helsinki.fi/~pyykko/Q2008.pdf here] or in Ref. {{Cite\|pyykko:molphys:2008}} (updated numbers in Ref. {{Cite\|pyykko:molphys:2017}}).
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	The stable isotopes <sup>12</sup>C and <sup>13</sup>C are not quadrupolar nuclei, however, the radioactive		The stable isotopes <sup>12</sup>C and <sup>13</sup>C are not quadrupolar nuclei, however, the radioactive
	<sup>11</sup>C is. It has ''Q''=33.27. For Si it is pointless to calculate a ''C''<sub>q</sub>: again all stable isotopes have I≤1/2. No moments are known for the other isotopes.		<sup>11</sup>C is. It has ''Q''=33.27. For Si it is pointless to calculate a ''C''<sub>q</sub>: again all stable isotopes have I≤1/2. No moments are known for the other isotopes.

	~~{{NB\|tip\|Several definitions of <math> C_q</math> are used in the NMR community.}}~~

	{{NB\|important\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}		{{NB\|important\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LEFG}}		{{TAG\|LEFG}}

Csheldon at 14:58, 27 February 2025

2025-02-27T14:58:55Z

← Older revision		Revision as of 14:58, 27 February 2025
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	<sup>11</sup>C is. It has ''Q''=33.27. For Si it is pointless to calculate a ''C''<sub>q</sub>: again all stable isotopes have I≤1/2. No moments are known for the other isotopes.		<sup>11</sup>C is. It has ''Q''=33.27. For Si it is pointless to calculate a ''C''<sub>q</sub>: again all stable isotopes have I≤1/2. No moments are known for the other isotopes.

	{{NB\|~~Tip~~\|Several definitions of <math> C_q</math> are used in the NMR community.}}		{{NB\|tip\|Several definitions of <math> C_q</math> are used in the NMR community.}}

	{{NB\|~~Important~~\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}		{{NB\|important\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}

	== Related tags and articles ==		== Related tags and articles ==

Csheldon at 14:56, 27 February 2025

2025-02-27T14:56:07Z

← Older revision		Revision as of 14:56, 27 February 2025
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	<sup>11</sup>C is. It has ''Q''=33.27. For Si it is pointless to calculate a ''C''<sub>q</sub>: again all stable isotopes have I≤1/2. No moments are known for the other isotopes.		<sup>11</sup>C is. It has ''Q''=33.27. For Si it is pointless to calculate a ''C''<sub>q</sub>: again all stable isotopes have I≤1/2. No moments are known for the other isotopes.

	{{NB\|Tip\|~~everal~~ definitions of <math> C_q</math> are used in the NMR community.}}		{{NB\|Tip\|Several definitions of <math> C_q</math> are used in the NMR community.}}

	{{NB\|Important\|~~for~~ heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects. }}		{{NB\|Important\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}

	== Related tags and articles ==		== Related tags and articles ==

Csheldon at 14:55, 27 February 2025

2025-02-27T14:55:45Z

← Older revision		Revision as of 14:55, 27 February 2025
Line 14:		Line 14:
	order as in the {{FILE\|POTCAR}} file. The output ''C''<sub>q</sub> is in MHz. An online compilation of nuclear quadrupole moments can be found [http://www.chem.helsinki.fi/~pyykko/Q2008.pdf here] or in Ref. {{Cite\|pyykko:molphys:2008}} (updated numbers in Ref. {{Cite\|pyykko:molphys:2017}}).		order as in the {{FILE\|POTCAR}} file. The output ''C''<sub>q</sub> is in MHz. An online compilation of nuclear quadrupole moments can be found [http://www.chem.helsinki.fi/~pyykko/Q2008.pdf here] or in Ref. {{Cite\|pyykko:molphys:2008}} (updated numbers in Ref. {{Cite\|pyykko:molphys:2017}}).

	Suppose a solid contains Al, C and Si, ~~than~~ the {{TAG\|QUAD_EFG}}-tag could read:		Suppose a solid contains Al, C, and Si, then the {{TAG\|QUAD_EFG}}-tag could read:

	QUAD_EFG = 146.6 33.27 0		QUAD_EFG = 146.6 33.27 0
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	<sup>11</sup>C is. It has ''Q''=33.27. For Si it is pointless to calculate a ''C''<sub>q</sub>: again all stable isotopes have I≤1/2. No moments are known for the other isotopes.		<sup>11</sup>C is. It has ''Q''=33.27. For Si it is pointless to calculate a ''C''<sub>q</sub>: again all stable isotopes have I≤1/2. No moments are known for the other isotopes.

	~~'''Beware''': several~~ definitions of <math> C_q</math> are used in the NMR community.		{{NB\|Tip\|everal definitions of <math> C_q</math> are used in the NMR community.}}

	~~'''Beware''':~~ for heavy nuclei inaccuracies are to be expected because of an incomplete ~~treatement~~ of relativistic effects.		{{NB\|Important\|for heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects. }}

	== Related tags and articles ==		== Related tags and articles ==

Csheldon at 14:42, 27 February 2025

2025-02-27T14:42:29Z

← Older revision		Revision as of 14:42, 27 February 2025
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	== References ==		== References ==

	[[Category:INCAR tag]][[Category:NMR~~]][[Category:Electric-field gradient~~]]		[[Category:INCAR tag]][[Category:NMR]]

Csheldon at 15:13, 25 February 2025

2025-02-25T15:13:54Z

← Older revision		Revision as of 15:13, 25 February 2025
Line 12:		Line 12:

	The {{TAG\|QUAD_EFG}}-tag specifies the nuclear quadrupole moment in millibarns for each atomic species, in the same		The {{TAG\|QUAD_EFG}}-tag specifies the nuclear quadrupole moment in millibarns for each atomic species, in the same
	order as in the {{FILE\|POTCAR}} file. The output ''C''<sub>q</sub> is in MHz. An online compilation of nuclear quadrupole moments can be found [http://www.chem.helsinki.fi/~pyykko/Q2008.pdf here] or in Ref.~~<ref name="~~pyykko:molphys:~~08"/>~~ (updated numbers in Ref.~~<ref name="~~pyykko:molphys:~~17"/>~~).		order as in the {{FILE\|POTCAR}} file. The output ''C''<sub>q</sub> is in MHz. An online compilation of nuclear quadrupole moments can be found [http://www.chem.helsinki.fi/~pyykko/Q2008.pdf here] or in Ref. {{Cite\|pyykko:molphys:2008}} (updated numbers in Ref. {{Cite\|pyykko:molphys:2017}}).

	Suppose a solid contains Al, C and Si, than the {{TAG\|QUAD_EFG}}-tag could read:		Suppose a solid contains Al, C and Si, than the {{TAG\|QUAD_EFG}}-tag could read:
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	<sup>27</sup>Al is the stable isotope of Al with a natural abundance of 100% and ''Q''=146.6.		<sup>27</sup>Al is the stable isotope of Al with a natural abundance of 100% and ''Q''=146.6.
	The stable isotopes <sup>12</sup>C and <sup>13</sup>C are not quadrupolar nuclei, however, the radioactive		The stable isotopes <sup>12</sup>C and <sup>13</sup>C are not quadrupolar nuclei, however, the radioactive
	<sup>11</sup>C is. It has ''Q''=33.27. For Si it is pointless to calculate a ''C''<sub>q</sub>: again all stable isotopes have ~~I≤1~~/2. No moments are known for the other isotopes.		<sup>11</sup>C is. It has ''Q''=33.27. For Si it is pointless to calculate a ''C''<sub>q</sub>: again all stable isotopes have I≤1/2. No moments are known for the other isotopes.

	'''Beware''': several definitions of <math> C_q</math> are used in the NMR community.		'''Beware''': several definitions of <math> C_q</math> are used in the NMR community.
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	== References ==		== References ==
	~~<references>~~
	~~<ref name="pyykko:molphys:08">[http://dx.doi.org/10.1080/00268970802018367 P. Pyykkö, Mol. Phys. 106, 1965 (2008).]</ref>~~
	~~<ref name="pyykko:molphys:17">[https://doi.org/10.1080/00268976.2018.1426131 P. Pyykkö, Mol. Phys. 116, 1328 (2017).]</ref>~~
	~~</references>~~
	~~----~~

	[[Category:INCAR tag]][[Category:NMR]][[Category:Electric-field gradient]]		[[Category:INCAR tag]][[Category:NMR]][[Category:Electric-field gradient]]

← Older revision		Revision as of 11:38, 6 March 2025
Line 12:		Line 12:
	{{NB\|tip\|Several definitions of <math> C_q</math> are used in the NMR community.}}		{{NB\|tip\|Several definitions of <math> C_q</math> are used in the NMR community.}}
	The {{TAG\|QUAD_EFG}}-tag specifies the nuclear quadrupole moment in millibarns for each atomic species, in the same		The {{TAG\|QUAD_EFG}}-tag specifies the nuclear quadrupole moment in millibarns for each atomic species, in the same
	order as in the {{FILE\|POTCAR}} file. The output ''C''<sub>q</sub> is in MHz. An online compilation of nuclear quadrupole moments can be found ~~[http~~:~~//www.chem.helsinki.fi/~pyykko/Q2008.pdf here]~~ or in Ref. {{Cite\|pyykko:molphys:2008}} (updated numbers in Ref. {{Cite\|pyykko:molphys:2017}}).		order as in the {{FILE\|POTCAR}} file. The output ''C''<sub>q</sub> is in MHz. An online compilation of nuclear quadrupole moments can be found online in a database {{Cite\|pyykko:web}} or in Ref. {{Cite\|pyykko:molphys:2008}} (updated numbers in Ref. {{Cite\|pyykko:molphys:2017}}).

	Suppose a solid contains Al, C, and Si, then the {{TAG\|QUAD_EFG}}-tag could read:		Suppose a solid contains Al, C, and Si, then the {{TAG\|QUAD_EFG}}-tag could read: