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A theoretical study (ab-initio) on various structures of {CH3N2+(H2)n=1–9} by calculating NQR parameters

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Title: A theoretical study (ab-initio) on various structures of {CH3N2+(H2)n=1–9} by calculating NQR parameters
Authors: Hadipour, Nasser L. hadipour_n@yahoo.com, Rafiee, Marjan A.1, Javaheri, Masoumeh1
Source: Chemical Physics Letters. Dec2002, Vol. 366 Issue 5/6, p578. 5p.
Subjects: Nuclear quadrupole resonance, Ions
Abstract: Ab-initio quantum mechanical calculation is used to calculate the 14N and 2H nuclear quadrupole resonance (NQR) parameters (η and χ) of CH3N2+ ion and the ion shellvated by H2 molecules [CH3N2+(H2)n=1–9]. On the basis of NQR parameters, three distinct shells (A, B and C) were identified. To obtain these data we had to evaluate the electric field gradient (EFG) around any atom in each situation. EFG’s were calculated by the Gaussian 98 program using the MP2/6-311G** method. [Copyright &y& Elsevier]
Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 8565921
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PubType: Academic Journal
PubTypeId: academicJournal
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  Label: Title
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  Data: A theoretical study (ab-initio) on various structures of <f>{CH<subscript>3</subscript>N<subscript>2</subscript><superscript>+</superscript>(H<subscript>2</subscript>)<subscript>n=1–9</subscript>}</f> by calculating NQR parameters
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Hadipour%2C+Nasser+L%2E%22">Hadipour, Nasser L.</searchLink><i> hadipour_n@yahoo.com</i><br /><searchLink fieldCode="AR" term="%22Rafiee%2C+Marjan+A%2E%22">Rafiee, Marjan A.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Javaheri%2C+Masoumeh%22">Javaheri, Masoumeh</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. Dec2002, Vol. 366 Issue 5/6, p578. 5p.
– Name: Subject
  Label: Subjects
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  Data: <searchLink fieldCode="DE" term="%22Nuclear+quadrupole+resonance%22">Nuclear quadrupole resonance</searchLink><br /><searchLink fieldCode="DE" term="%22Ions%22">Ions</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Ab-initio quantum mechanical calculation is used to calculate the 14N and 2H nuclear quadrupole resonance (NQR) parameters (<f>η</f> and <f>χ</f>) of <f>CH3N2+</f> ion and the ion shellvated by <f>H2</f> molecules <f>[CH3N2+(H2)n=1–9]</f>. On the basis of NQR parameters, three distinct shells (A, B and C) were identified. To obtain these data we had to evaluate the electric field gradient (EFG) around any atom in each situation. EFG’s were calculated by the Gaussian 98 program using the MP2/6-311G** method. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/S0009-2614(02)01584-1
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      – Code: eng
        Text: English
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        PageCount: 5
        StartPage: 578
    Subjects:
      – SubjectFull: Nuclear quadrupole resonance
        Type: general
      – SubjectFull: Ions
        Type: general
    Titles:
      – TitleFull: A theoretical study (ab-initio) on various structures of <f>{CH3N2+(H2)n=1–9}</f> by calculating NQR parameters
        Type: main
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            NameFull: Hadipour, Nasser L.
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            NameFull: Rafiee, Marjan A.
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            NameFull: Javaheri, Masoumeh
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            – D: 20
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              Text: Dec2002
              Type: published
              Y: 2002
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              Value: 366
            – Type: issue
              Value: 5/6
          Titles:
            – TitleFull: Chemical Physics Letters
              Type: main
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