Studies on the Vibrational and Rovibrational Energies and Vibrational Force Constants of Diatomic Molecular States Using Algebraic and Variational Methods

Sun, Weiguo; Hou, Shilin; Feng, Hao; Ren, Wei

doi:10.1006/jmsp.2002.8619

Cited by 49 publications

(28 citation statements)

References 21 publications

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“…An algebraic method (AM) is proposed to generate a full vibrational energy spectrum {E υ } using a given experimental vibrational energy subset [E υ ] in our recent study [19,20] . In addition to reproduce the input experimental energies, the AM spectrum also correctly generates all high-lying vibrational energies which may be very important in many quantum studies.…”

Section: Application and Discussionmentioning

confidence: 99%

“…However, modern experimental methods and quantum theoretical methods usually give a vibrational energy subset [E υ ] which may not be very close to the dissociation limit for many diatomic systems. The algebraic method (AM) suggested recently [19,20] can be used to generate a full set of vibrational energy spectrum {E υ AM } using an accurate subset of experimental vibrational energies which should contain nearly all important quantum effects and vibrational information of a stable diatomic system. The AM spectrum not only reproduces the input experimental energies, but also correctly generates all high-lying vibrational energies which may not be easy to obtain using modern experimental or quantum mechanical methods.…”

Section: Summariesmentioning

confidence: 99%

“…This study proposes a new analytical expression for molecular dissociation energy D e based on the LeRoy and Bernstein's energy formula [18] . Using the accurate high-lying vibrational energies generated by the algebraic method (AM) [19,20] suggested recently, the new formula generates accurate dissociation energies of some electronic states of hydride and N 2 molecules. In the following, the new expression for D e is deduced, and applications and summations are presented.…”

Section: Introductionmentioning

confidence: 99%

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Accurate studies on dissociation energies of diatomic molecules

2007

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The molecular dissociation energies of some electronic states of hydride and N 2 molecules were studied using a parameter-free analytical formula suggested in this study and the algebraic method (AM) proposed recently. The results show that the accurate AM dissociation energies D e AM agree excellently with experimental dissociation energies D e expt , and that the dissociation energy of an electronic state such as the 2 3 Δ g state of 7 Li 2 whose experimental value is not available can be predicted using the new formula.algebraic method, diatomic molecule, vibrational energy, dissociation energy

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Section: Application and Discussionmentioning

confidence: 99%

Section: Summariesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Accurate studies on dissociation energies of diatomic molecules

2007

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“…The high order expansion of diatomic molecular vibration level was derived by Sun Weiguo and his collaborators using second order perturbation theory [14].…”

Section: The Full Set For Vibrational Energy Level Of Hf In Ground Stmentioning

confidence: 99%

“…In this work, the algebraic method (AM) proposed by Sun Weiguo [14] is adopted to obtain a full set of vibration energy level and maximum quantum number of HF molecular in ground state. Using quantum statistical ensemble theory, the statistical contributions for vibration heat capacity of HF gas are discussed.…”

Section: Introductionmentioning

confidence: 99%

Impact of Vibration Models on Heat Capacities of HF Molecular System

Liu

Wu²,

Liao³

2014

JPEE

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Based on the analysis of completeness and finiteness of HF molecular vibrational levels, HF systemic vibrational heat capacity is studied with quantum statistical and full set of vibrational energy level determined AM (algebraic method). The results show that correct vibrational description and vibrational energy level set of HF system are key factors in calculating heat capacity, HF heat capacity data determined by AM energy spectra {E υ } are much superior to the ones of harmonic oscillator model, AM results are agreement with experiment data.

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Study on macroscopic thermodynamic properties of ClO molecule based on the improved Hulburt–Hirschfelder potential energy function

Fan

Wen

Jian

et al. 2022

Int J of Quantum Chemistry

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The improved Hulburt-Hirschfelder potential energy function is used as a proposal to emulate the behavior of intramolecular motion of a gas composed of diatomic molecules. In this work, the rovibrational energies of ClO molecule in the ground electronic state are obtained by solving the one-dimensional Schrödinger equation with the improved Hulburt-Hirschfelder potential energy curve. And then, the molar heat capacities, molar entropies, molar enthalpies and reduced Gibbs free energies of ClO macroscopic gas are calculated by the quantum statistical ensemble theory. The results are compared with those calculated by using RKR potential energy curve from experiment and Morse potential energy function. It is found that the macroscopic thermodynamic properties of ClO calculated by the improved Hulburt-Hirschfelder potential energy function are closer to the experimental values, which provides a new way to calculate the macroscopic thermodynamic quantities of diatomic gas based on molecular microscopic information.

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Studies on the Vibrational and Rovibrational Energies and Vibrational Force Constants of Diatomic Molecular States Using Algebraic and Variational Methods

Cited by 49 publications

References 21 publications

Accurate studies on dissociation energies of diatomic molecules

Accurate studies on dissociation energies of diatomic molecules

Impact of Vibration Models on Heat Capacities of HF Molecular System

Study on macroscopic thermodynamic properties of ClO molecule based on the improved Hulburt–Hirschfelder potential energy function

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