Joint ro-vibrational analysis of the HDS high resolution infrared data

Ulenikov, O.N.; Liu, A.-W.; Bekhtereva, E.S.; Onopenko, G.A.; Gromova, O.V.; Wan, Lei; Hu, S.-M.; Flaud, J.‐M.

doi:10.1016/j.jms.2006.08.005

Cited by 9 publications

(1 citation statement)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…From Refs. [53][54][55][56][57][58][59][60][61][62][63][64][65][66][67], we used 88 band centers of the three isotopic species as initial experimental data. Obtained from the fit is a set of 16 parameters of the potential function from Eq.…”

Section: Three-atomic (Hydrogen Sulfide) and Four-atomic (Formaldehydmentioning

confidence: 99%

On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration

Ulenikov¹,

Bekhtereva²,

Leroy³

et al. 2009

Journal of Molecular Spectroscopy

Self Cite

View full text Add to dashboard Cite

Section: Three-atomic (Hydrogen Sulfide) and Four-atomic (Formaldehydmentioning

confidence: 99%

On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration

Ulenikov¹,

Bekhtereva²,

Leroy³

et al. 2009

Journal of Molecular Spectroscopy

Self Cite

View full text Add to dashboard Cite

On the determination of the intramolecular potential functions for a polyatomic molecule: H2S

Ulenikov¹,

Bekhtereva²,

Leroy³

et al. 2008

Russ Phys J

View full text Add to dashboard Cite

One of the most important problems of modern molecular physics connected with the study of vibrational-rotational spectra of molecules is the problem of determining the intramolecular potential function (IMPF) of molecules. This problem is important primarily because the knowledge of the potential function is the key point for a solution of the Schrödinger equationwhich, in turn, enables its eigenvalues and eigenfunctions to be used for solving numerous problems of physics and chemistry.In modern molecular physics, there are two basic methods of determining the IMPF of polyatomic molecules. The first method is ab initio calculations (for example, see [1-8]), and the second is the so-called semi-empirical method in which the Hamiltonian parameters are varied by direct construction of the Hamiltonian matrix, its subsequent diagonalization (for example, see [9-25]), and fitting to the available experimental data. It should be noted that the accuracy of the semi-empirical methods is much higher than of ab initio calculations. Unfortunately, both approaches have essential disadvantages strongly limiting their application. In particular, even modern modifications of the ab initio method yield much worse results in comparison with the accuracy of the quantities that can be determined from modern experiments even for molecules with a small number of atoms. As to the semi-empirical methods, by virtue of their specifics mentioned above, their modern treatment can be successfully applied only to molecules with three-four atoms. The reason is primarily the necessity of diagonalization of matrices of huge dimensions. The second problem making the use of modern semiempirical methods difficult is a rather complex form of the operators describing the kinetic part of the Hamiltonian. For this reason, attempts of developing new approaches and calculation schemes that increase the efficiency of the modern semiempirical methods and expand their applications turn out to be important and timely.In the present work, one of this approaches is discussed on the example of the XY 2 three-atomic molecule of the C 2v symmetry. On the one hand, it is extremely simple for implementation, and on the other hand, it considerably extends the capability of application of the traditional semi-empirical methods. The approach suggested involves two aspects that make it advantageous in comparison with traditional approaches: a) the developed calculation scheme of diagonalization of matrices of huge dimensions and b) introduction of such vibrational coordinates that allow both the kinetic part of the Hamiltonian and the potential function to be expressed in a very simple form. Exactly this fact allows the effective scheme of diagonalization of the Hamiltonian matrices of huge dimensions to be derived.For simplicity, we consider here only the vibrational problem assuming that generalization of this approach to vibrational-rotational states is not difficult. We also restrict ourselves to the Born-Oppenheimer approximation. This allows us to state that the...

show abstract

Study of Spectroscopic Properties of Diatomic Molecules Based on High Orders of the Operator Perturbation Theory

et al. 2015

View full text Add to dashboard Cite

Joint ro-vibrational analysis of the HDS high resolution infrared data

Cited by 9 publications

References 16 publications

On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration

On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration

On the determination of the intramolecular potential functions for a polyatomic molecule: H2S

Study of Spectroscopic Properties of Diatomic Molecules Based on High Orders of the Operator Perturbation Theory

Contact Info

Product

Resources

About