A general local algebraic approach for molecules with normal mode behavior: Application to FCN

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2025.115069

E. Suárez, O. Guzmán-Juárez, R. Lemus

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引用次数: 0

Abstract

A general local algebraic model is proposed to describe the vibrational spectroscopy of molecules, including systems with normal mode behavior. The approach is based on the anharmonization of the algebraic representation of the normal modes at the local level without analogue in configuration space, albeit keeping the connection with it. An algebraic representation is obtained by introducing the bosonic realization associated with the normal modes. Latter on, a canonical transformation to pseudo local operators is proposed, which in turn are mapped to

s u (2)

-operators associated with Morse ladder operators. The principal isotopologue of FCN is taken as an example. The vibrational description was carried out including 159 experimental energies with

rm s = 0.25

^{-1}

. A description of the isotopologues is described with similar quality. It is shown that the estimation of the force constants allows the correct wave functions to be obtained.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.