The molecular Hamiltonian in internal coordinates

Islampour, Reza; Ebrahimi, Hossein Pasha

doi:10.1080/00268970500070298

Cited by 11 publications

(13 citation statements)

References 9 publications

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“…For the three-rotationalangle embedding case, and in the above identities go over x, y as well as z [8,9].…”

Section: Transformation Of the Hamiltonian And Angular Momentum Operamentioning

confidence: 96%

“…which has an extra term (the second term) compared with the corresponding expression for the three-rotational-angle embedding case [7][8][9].…”

Section: Total Angular Momentum and Hamiltonian Operators In Moleculamentioning

confidence: 97%

“…In subsequent work we used the same approach and derived a three-rotational-angle embedding version of the complete translationalrovibronic Hamiltonian in terms of arbitrary vibrational variables [6][7][8][9]. The derivation led to a tractable expression in which the various sources of angular momentum were very revealing.…”

Section: Introductionmentioning

confidence: 96%

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The molecular Hamiltonian with two-rotational-angle embedding

Islampour¹,

Gharibi²

2007

Molecular Physics

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Our approach for the derivation of the exact (non-relativistic) translational-rovibronic Hamiltonian, based on the Hamiltonian operator in tensor form, is now extended to cases in which a body-fixed frame is defined via the introduction of two Euler angles (two-rotationalangle embedding). Diatomic molecules and diatom-diatom systems are considered as examples for this general formulation. For comparison, the three-rotational-angle embedding version of the diatom-diatom Hamiltonian is also derived.

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“…For the three-rotationalangle embedding case, and in the above identities go over x, y as well as z [8,9].…”

Section: Transformation Of the Hamiltonian And Angular Momentum Operamentioning

confidence: 96%

“…which has an extra term (the second term) compared with the corresponding expression for the three-rotational-angle embedding case [7][8][9].…”

Section: Total Angular Momentum and Hamiltonian Operators In Moleculamentioning

confidence: 97%

See 1 more Smart Citation

The molecular Hamiltonian with two-rotational-angle embedding

Islampour¹,

Gharibi²

2007

Molecular Physics

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“…In recent years, several groups have reported an explicit, simple and compact rovibrational KEO [38][39][40][41][42]. Islampour et al [43,44] derived an exact (non-relativistic) translationalrovibronic Hamiltonian for a polyatomic molecule that is applicable to various kinds of internal coordinates in a straightforward way.…”

Section: Introductionmentioning

confidence: 99%

The vibration–rotation kinetic energy operator for sequentially bonded tetra-atomic molecules in internal coordinates

Ebrahimi

Tafazzoli

2007

Molecular Physics

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An exact vibration-rotation kinetic energy operator for polyatomic molecules has been obtained. Using this Hamiltonian for sequentially bonded tetra-atomic molecules, all rovibrational terms have been derived with internal coordinates as the vibrational variables. The present approach is greatly simplified with less algebra compared with conventional methods. Also, simple and explicit expressions for the vibration-rotation coupling terms in internal coordinates are presented.

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“…This method has been extended to cover large amplitude motions by solving completely the vector i f Z for various kinds of coordinate systems [9][10][11]. In this article, we have applied a general definition of internal coordinates and obtained the rovibrational Hamiltonian in this coordinate system.…”

Section: Introductionmentioning

confidence: 99%

A simple method for derivation of the rovibrational Hamiltonian: application to orthogonal radau coordinate systems as special cases

Ebrahimi

Tafazzoli

Islampour

2010

JICS

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The molecular Hamiltonian of polyatomic molecules has been obtained. A general choice of internal coordinates depending on external parameters was considered. The rovibrational Hamiltonian for this set of coordinate system was derived in general terms as a function of the external parameters a and b. This procedure is also applicable to various kinds of internal coordinates in a straightforward way. The rovibrational Hamiltonian of triatomic molecules is considered as an application of this general formulation. In addition, orthogonal Radau coordinates are considered as cases of this new approach.

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The molecular Hamiltonian in internal coordinates

Cited by 11 publications

References 9 publications

The molecular Hamiltonian with two-rotational-angle embedding

The molecular Hamiltonian with two-rotational-angle embedding

The vibration–rotation kinetic energy operator for sequentially bonded tetra-atomic molecules in internal coordinates

A simple method for derivation of the rovibrational Hamiltonian: application to orthogonal radau coordinate systems as special cases

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