A general treatment of vibration-rotation coordinates for triatomic molecules
An exact, within the Born–Oppenheimer approximation, body‐fixed Hamiltonian for the nuclear motions of a triatomic system is presented. This Hamiltonian is expressed in terms of two arbitrarily defined internal distances and the angle between them. The body‐fixed axis system is related to these coor...
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| Veröffentlicht in: | International journal of quantum chemistry 1991-02, Vol.39 (2), p.183-196 |
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| container_title | International journal of quantum chemistry |
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| creator | Sutcliffe, Brian T. Tennyson, Jonathan |
| description | An exact, within the Born–Oppenheimer approximation, body‐fixed Hamiltonian for the nuclear motions of a triatomic system is presented. This Hamiltonian is expressed in terms of two arbitrarily defined internal distances and the angle between them. The body‐fixed axis system is related to these coordinates in a general fashion. Problems with singularities and the domain of the Hamiltonian are discussed using specific examples of axis embedding. A number of commonly used coordinate systems including Jacobi, bond‐length‐bond‐angle, and Radau coordinates are special cases of this Hamiltonian. Sample calculations on the H2S molecule are presented using all these and other coordinate systems. The possibility of using this Hamiltonian for reactive scattering calculations is also discussed. |
| doi_str_mv | 10.1002/qua.560390208 |
| format | Article |
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This Hamiltonian is expressed in terms of two arbitrarily defined internal distances and the angle between them. The body‐fixed axis system is related to these coordinates in a general fashion. Problems with singularities and the domain of the Hamiltonian are discussed using specific examples of axis embedding. A number of commonly used coordinate systems including Jacobi, bond‐length‐bond‐angle, and Radau coordinates are special cases of this Hamiltonian. Sample calculations on the H2S molecule are presented using all these and other coordinate systems. 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J. Quantum Chem</addtitle><description>An exact, within the Born–Oppenheimer approximation, body‐fixed Hamiltonian for the nuclear motions of a triatomic system is presented. This Hamiltonian is expressed in terms of two arbitrarily defined internal distances and the angle between them. The body‐fixed axis system is related to these coordinates in a general fashion. Problems with singularities and the domain of the Hamiltonian are discussed using specific examples of axis embedding. A number of commonly used coordinate systems including Jacobi, bond‐length‐bond‐angle, and Radau coordinates are special cases of this Hamiltonian. Sample calculations on the H2S molecule are presented using all these and other coordinate systems. 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J. Quantum Chem</addtitle><date>1991-02</date><risdate>1991</risdate><volume>39</volume><issue>2</issue><spage>183</spage><epage>196</epage><pages>183-196</pages><issn>0020-7608</issn><eissn>1097-461X</eissn><coden>IJQCB2</coden><abstract>An exact, within the Born–Oppenheimer approximation, body‐fixed Hamiltonian for the nuclear motions of a triatomic system is presented. This Hamiltonian is expressed in terms of two arbitrarily defined internal distances and the angle between them. The body‐fixed axis system is related to these coordinates in a general fashion. Problems with singularities and the domain of the Hamiltonian are discussed using specific examples of axis embedding. A number of commonly used coordinate systems including Jacobi, bond‐length‐bond‐angle, and Radau coordinates are special cases of this Hamiltonian. Sample calculations on the H2S molecule are presented using all these and other coordinate systems. 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| ispartof | International journal of quantum chemistry, 1991-02, Vol.39 (2), p.183-196 |
| issn | 0020-7608 1097-461X |
| language | eng |
| recordid | cdi_crossref_primary_10_1002_qua_560390208 |
| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Atomic and molecular physics Exact sciences and technology Molecular properties and interactions with photons Molecular spectra Physics |
| title | A general treatment of vibration-rotation coordinates for triatomic molecules |
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