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Vibronic Coupling in Formamide Radical Cation: A Full Dimensional Quantum Mechanical Study.

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Title: Vibronic Coupling in Formamide Radical Cation: A Full Dimensional Quantum Mechanical Study.
Authors: Kumar, Yarram Ajay1 (AUTHOR), Rani, Mamilwar1 (AUTHOR), Mahapatra, Susanta1 (AUTHOR) susanta.mahapatra@uohyd.ac.in
Source: Journal of Computational Chemistry. 8/15/2025, Vol. 46 Issue 22, p1-16. 16p.
Subjects: Vibronic coupling, Formamide, Quantum mechanics, Nuclear models, Hamiltonian operator, Radical cations, Ab-initio calculations, Origin of life
Abstract: Formamide is the simplest amide, consists of one amide bond, and is an active precursor in prebiotic chemistry. Extensive ab initio calculations have been carried out for the first four electronic and a vibronic coupling Hamiltonian is constructed through the standard vibronic coupling approach, and nuclear dynamics is studied by quantum dynamical methods. Symmetry selection rules are employed, and a 4 ×$$ \times $$ 4 vibronic Hamiltonian is developed in a diabatic electronic basis. The electronic Hamiltonian elements are expanded using Taylor expansion in terms of normal displacement coordinates (Q i$$ {}_i $$) of vibrational modes. Both time‐independent and time‐dependent quantum mechanical methods are utilized in performing nuclear dynamics calculations. The computed and assigned vibronic spectrum is compared with the available experimental data. Time‐dependent internal conversion population dynamics is studied to examine the effect of various nonadiabatic couplings in nuclear dynamics. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell 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.)
Database: Engineering Source
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  Data: Vibronic Coupling in Formamide Radical Cation: A Full Dimensional Quantum Mechanical Study.
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  Data: <searchLink fieldCode="AR" term="%22Kumar%2C+Yarram+Ajay%22">Kumar, Yarram Ajay</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Rani%2C+Mamilwar%22">Rani, Mamilwar</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Mahapatra%2C+Susanta%22">Mahapatra, Susanta</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> susanta.mahapatra@uohyd.ac.in</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. 8/15/2025, Vol. 46 Issue 22, p1-16. 16p.
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  Data: <searchLink fieldCode="DE" term="%22Vibronic+coupling%22">Vibronic coupling</searchLink><br /><searchLink fieldCode="DE" term="%22Formamide%22">Formamide</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+mechanics%22">Quantum mechanics</searchLink><br /><searchLink fieldCode="DE" term="%22Nuclear+models%22">Nuclear models</searchLink><br /><searchLink fieldCode="DE" term="%22Hamiltonian+operator%22">Hamiltonian operator</searchLink><br /><searchLink fieldCode="DE" term="%22Radical+cations%22">Radical cations</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Origin+of+life%22">Origin of life</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Formamide is the simplest amide, consists of one amide bond, and is an active precursor in prebiotic chemistry. Extensive ab initio calculations have been carried out for the first four electronic and a vibronic coupling Hamiltonian is constructed through the standard vibronic coupling approach, and nuclear dynamics is studied by quantum dynamical methods. Symmetry selection rules are employed, and a 4 ×$$ \times $$ 4 vibronic Hamiltonian is developed in a diabatic electronic basis. The electronic Hamiltonian elements are expanded using Taylor expansion in terms of normal displacement coordinates (Q i$$ {}_i $$) of vibrational modes. Both time‐independent and time‐dependent quantum mechanical methods are utilized in performing nuclear dynamics calculations. The computed and assigned vibronic spectrum is compared with the available experimental data. Time‐dependent internal conversion population dynamics is studied to examine the effect of various nonadiabatic couplings in nuclear dynamics. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell 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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      – Type: doi
        Value: 10.1002/jcc.70171
    Languages:
      – Code: eng
        Text: English
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      Pagination:
        PageCount: 16
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    Subjects:
      – SubjectFull: Vibronic coupling
        Type: general
      – SubjectFull: Formamide
        Type: general
      – SubjectFull: Quantum mechanics
        Type: general
      – SubjectFull: Nuclear models
        Type: general
      – SubjectFull: Hamiltonian operator
        Type: general
      – SubjectFull: Radical cations
        Type: general
      – SubjectFull: Ab-initio calculations
        Type: general
      – SubjectFull: Origin of life
        Type: general
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      – TitleFull: Vibronic Coupling in Formamide Radical Cation: A Full Dimensional Quantum Mechanical Study.
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            NameFull: Kumar, Yarram Ajay
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            NameFull: Rani, Mamilwar
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            NameFull: Mahapatra, Susanta
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            – D: 15
              M: 08
              Text: 8/15/2025
              Type: published
              Y: 2025
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              Value: 46
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            – TitleFull: Journal of Computational Chemistry
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