Academic Journal
Derivation of ρ-dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism.
| Τίτλος: | Derivation of ρ-dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism. |
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| Συγγραφείς: | Viglaska, Dominika, Rey, Michael, Nikitin, Andrei V., Tyuterev, Vladimir G. |
| Πηγή: | Journal of Chemical Physics; 8/28/2020, Vol. 153 Issue 8, p1-14, 14p, 4 Diagrams, 5 Charts, 4 Graphs |
| Θεματικοί όροι: | Coordinate transformations, Polyatomic molecules, Curvilinear coordinates, Molecules |
| Περίληψη: | In this paper, we report a series of transformations for the construction of a Hamiltonian model for nonrigid polyatomic molecules in the framework of the Hougen–Bunker–Johns formalism (HBJ). This model is expressed in normal mode coordinates for small vibrations and in a specific coordinate ρ to describe the large amplitude motion. For the first time, a general procedure linking the "true" curvilinear coordinates to ρ is proposed, allowing the expression of the potential energy part in the same coordinate representation as the kinetic energy operator, whatever the number of atoms. A Lie group-based method is also proposed for the derivation of the reference configuration in the internal axis system. This work opens new perspectives for future high-resolution spectroscopy studies of nonrigid, medium-sized molecules using HBJ-type Hamiltonians. Illustrative examples and computation of vibrational energy levels on semirigid and nonrigid molecules are given to validate this method. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Chemical Physics is the property of American Institute of Physics 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.) | |
| Βάση Δεδομένων: | Complementary Index |
| FullText | Links: – Type: other Text: Availability: 0 |
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| Header | DbId: edb DbLabel: Complementary Index An: 145434401 RelevancyScore: 886 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 885.834716796875 |
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| Items | – Name: Title Label: Title Group: Ti Data: Derivation of ρ-dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Viglaska%2C+Dominika%22">Viglaska, Dominika</searchLink><br /><searchLink fieldCode="AR" term="%22Rey%2C+Michael%22">Rey, Michael</searchLink><br /><searchLink fieldCode="AR" term="%22Nikitin%2C+Andrei+V%2E%22">Nikitin, Andrei V.</searchLink><br /><searchLink fieldCode="AR" term="%22Tyuterev%2C+Vladimir+G%2E%22">Tyuterev, Vladimir G.</searchLink> – Name: TitleSource Label: Source Group: Src Data: Journal of Chemical Physics; 8/28/2020, Vol. 153 Issue 8, p1-14, 14p, 4 Diagrams, 5 Charts, 4 Graphs – Name: Subject Label: Subject Terms Group: Su Data: <searchLink fieldCode="DE" term="%22Coordinate+transformations%22">Coordinate transformations</searchLink><br /><searchLink fieldCode="DE" term="%22Polyatomic+molecules%22">Polyatomic molecules</searchLink><br /><searchLink fieldCode="DE" term="%22Curvilinear+coordinates%22">Curvilinear coordinates</searchLink><br /><searchLink fieldCode="DE" term="%22Molecules%22">Molecules</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: In this paper, we report a series of transformations for the construction of a Hamiltonian model for nonrigid polyatomic molecules in the framework of the Hougen–Bunker–Johns formalism (HBJ). This model is expressed in normal mode coordinates for small vibrations and in a specific coordinate ρ to describe the large amplitude motion. For the first time, a general procedure linking the "true" curvilinear coordinates to ρ is proposed, allowing the expression of the potential energy part in the same coordinate representation as the kinetic energy operator, whatever the number of atoms. A Lie group-based method is also proposed for the derivation of the reference configuration in the internal axis system. This work opens new perspectives for future high-resolution spectroscopy studies of nonrigid, medium-sized molecules using HBJ-type Hamiltonians. Illustrative examples and computation of vibrational energy levels on semirigid and nonrigid molecules are given to validate this method. [ABSTRACT FROM AUTHOR] – Name: Abstract Label: Group: Ab Data: <i>Copyright of Journal of Chemical Physics is the property of American Institute of Physics 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: BibEntity: Identifiers: – Type: doi Value: 10.1063/5.0016365 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 14 StartPage: 1 Subjects: – SubjectFull: Coordinate transformations Type: general – SubjectFull: Polyatomic molecules Type: general – SubjectFull: Curvilinear coordinates Type: general – SubjectFull: Molecules Type: general Titles: – TitleFull: Derivation of ρ-dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Viglaska, Dominika – PersonEntity: Name: NameFull: Rey, Michael – PersonEntity: Name: NameFull: Nikitin, Andrei V. – PersonEntity: Name: NameFull: Tyuterev, Vladimir G. IsPartOfRelationships: – BibEntity: Dates: – D: 28 M: 08 Text: 8/28/2020 Type: published Y: 2020 Identifiers: – Type: issn-print Value: 00219606 Numbering: – Type: volume Value: 153 – Type: issue Value: 8 Titles: – TitleFull: Journal of Chemical Physics Type: main |
| ResultId | 1 |