Algebraic vibrational description of the symmetric isotopologues of CO2: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si220.svg"><mml:mrow><mml:msup><mml:mrow/><mml:mrow><mml:mn>13</mml:mn></mml:mrow></mml:msup><mml:msup><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>16</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>O2, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si221.svg"><mml:mrow><mml:msup><mml:mrow/><mml:mrow><mml:mn>12</mml:

A polyad-conserving algebraic model applied to vibrational excitations of asymmetric isotopologues of CO 2 is presented. First, the problem of vibrational excitations is studied by taking into account only the minimum subspace of states to characterize the Fermi interaction. This analysis allows an estimation of the force constants as well as the feasibility of describing the system in a local mode scheme, in terms of SU( 2) operators associated with Morse ladder operators for the stretches. This description together with the algebraic U(3) for the bends establishes the dynamical group SU 1 (2) × U(3) × SU 2 (2) for a series of isotopologues. Six isotopologues are considered, namely, 16

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A Spectroscopic Description of Asymmetric Isotopologues of CO₂

Bermúdez-Montaña

Rodríguez-Arcos

Carvajal

et al. 2023

J. Phys. Chem. A

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Novel Criteria to Provide a Locality/Normality Degree in Molecules and Their Relevance in Physical Chemistry

Suárez,

Guzmán-Juárez,

Lemus

2024

Molecules

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In contrast to the traditional analysis of molecules using local mode behavior, where the degree of locality is given through a function in terms of Morse potential parameters, new criteria for locality/normality (LN) suitable for application to any molecular system are proposed. The approach is based on analysis of the connection between the algebraic normal and local mode representations. It is shown that both descriptions are equivalent as long as the polyad (total number of quanta) in the local representation is not conserved. The constraint of a local polyad conservation naturally provides a criterion for assigning an LN degree in quantitative form, without an analogue in configuration space. The correlation between the different parameters reveals the physical properties of molecules. A clear connection between the LN degree (based on the fundamentals) and spectroscopic properties is also presented, suggesting a promising approach for identifying mixtures of isotopologues.

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Algebraic vibrational description of the symmetric isotopologues of CO2: 13C16O2, 12

Cited by 2 publications

References 120 publications

A Spectroscopic Description of Asymmetric Isotopologues of CO₂

A Spectroscopic Description of Asymmetric Isotopologues of CO₂

Novel Criteria to Provide a Locality/Normality Degree in Molecules and Their Relevance in Physical Chemistry

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Algebraic vibrational description of the symmetric isotopologues of CO2: 13C16O2, 12

Cited by 2 publications

References 120 publications

A Spectroscopic Description of Asymmetric Isotopologues of CO2

A Spectroscopic Description of Asymmetric Isotopologues of CO2

Novel Criteria to Provide a Locality/Normality Degree in Molecules and Their Relevance in Physical Chemistry

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Product

Resources

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A Spectroscopic Description of Asymmetric Isotopologues of CO₂

A Spectroscopic Description of Asymmetric Isotopologues of CO₂