Lower vibrational states of SO2. Density functional and discrete variable representation approach

Zelek, S.; Cyrnek, Lech; Wasilewski, Jan

doi:10.1016/s0166-1280(03)00127-1

Cited by 1 publication

(2 citation statements)

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“…[a] Ref. [20]. According to the convention for triatomic molecules, the symmetric stretching, bending and antisymmetric stretching vibrational modes frequencies are denoted as x 1 , x 2 , and x 3 , respectively.…”

Section: Resultsmentioning

confidence: 99%

“…Because the vibrational angular momentum terms (second-order Coriolis term) depend on the inverse of the moment of inertia tensor, their contributions to vibrational energy levels decrease with increasing size of the molecule, so we have omitted these terms for SO 2 molecule. In Table 7, we give a comparison of present and traditional perturbation (without including anharmonic constants x ijk ) results and experimental data [20] of SO 2 molecule. Overall, good agreement between calculated and experimental values is observed.…”

Section: Estimation Of Anharmonic Potential Constants Of Bent Triatommentioning

confidence: 99%

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The calculation of vibrational energy levels of polyatomic molecules including anharmonic effect using contact transformation perturbation method

Dehestani

Kalantari

2012

Int J of Quantum Chemistry

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Using contact transformation perturbation method based on the Taylor expansion of the potential energy function in terms of dimensionless normal coordinates up to sixth‐order, the vibrational energy levels in terms of force constants are derived. The contact transformation theory has been applied to simplify the calculation of perturbation effects. To calculate the second‐order vibrational energy correction, the third and fourth‐order terms of potential function have been placed in the first‐order perturbation Hamiltonian and the second‐order Hamiltonian contains hexatic ones. We present expressions which give relations between the fourth‐ and sixth‐order terms in dimensionless normal coordinates of the potential and the anharmonicity coefficients. For illustration, a set of vibrational energies levels of SO2, and H2O molecules including anharmonic effects has been calculated. © 2013 Wiley Periodicals, Inc.

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Section: Resultsmentioning

confidence: 99%

Section: Estimation Of Anharmonic Potential Constants Of Bent Triatommentioning

confidence: 99%

The calculation of vibrational energy levels of polyatomic molecules including anharmonic effect using contact transformation perturbation method

Dehestani

Kalantari

2012

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

Lower vibrational states of SO2. Density functional and discrete variable representation approach

Cited by 1 publication

References 18 publications

The calculation of vibrational energy levels of polyatomic molecules including anharmonic effect using contact transformation perturbation method

The calculation of vibrational energy levels of polyatomic molecules including anharmonic effect using contact transformation perturbation method

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