An accurate pair potential function for diatomic systems

Xie, Jianing Colin; Kar, Tapas; Xie, Rui-Hua

doi:10.1016/j.cplett.2013.11.004

Cited by 19 publications

(11 citation statements)

References 34 publications

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“…Many efforts have been made toward the construction of analytical representations of internuclear interaction energies for diatomic molecules . In 2012, García‐Martínez et al constructed an exactly solvable multiparameter exponential‐type potential (MPETP) based on the canonical transformation method applied to a general second‐order differential equation.…”

Section: Introductionmentioning

confidence: 99%

Improved multiparameter exponential‐type potential for diatomic molecules

Xie¹,

Jia

2019

Int J of Quantum Chemistry

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We report an improved multiparameter exponential-type potential (MPETP) energy model for diatomic molecules. It is found that this potential is identical to the Tietz potential in the realm of diatomic molecules. The efficiency of the improved MPETP is clarified by simulating the internuclear interaction potential curve for the A ( 3 Π 1 ) state of the chlorine monofluoride molecule.chlorine monofluoride, improved multiparameter exponential-type potential, internuclear interaction potential

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Section: Introductionmentioning

confidence: 99%

Improved multiparameter exponential‐type potential for diatomic molecules

Xie¹,

Jia

2019

Int J of Quantum Chemistry

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“…Here, Xie are the results of generalized interatomic pair‐potential function with four parameters . All values are given in cm −1 .…”

Section: Van Der Waals Potentials Of Homonuclear Rare‐gas Dimersmentioning

confidence: 99%

“…However, the direct ab initio calculation of van der Waals interaction involves very time‐consuming calculations . Therefore, many workers start to search for emperical potential model for describing van der Waals interaction potential . There are several potential models for vdWs systems have been proposed in the previous research .…”

Section: Introductionmentioning

confidence: 99%

An accurate analytical formula for the van der Waals potentials of homonuclear rare‐gas dimers with one adjustable parameter

Sheng

Zhu

Zhang

et al. 2018

Int J of Quantum Chemistry

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In the present article, the Tang-Toennies-Yiu (TTY) potential model is modified by introducing one adjustable parameter. Then, the van der Waals potentials of He 2 , Ne 2 , Ar 2 , Kr 2 , and Xe 2 are calculated by this model with the adjustable parameter being determined by the well determined well depth D e of these systems. Based on the derived potentials, the vibrational energy spacings of these systems are also calculated. It is shown that the present derived potentials and vibrational energy spacings agree well with experiment and other theoretical calculations.Finally, the normalization constant A in the asymptotic wave function of rare-gas atoms is estimated. The present derived normalization constant A is very close to the one by calculating the ratio between the Hartree-Fock function and the asymptotic wave function. The results confirm that absorbing the first-order polarization energy into the exchange energy expression is a well approximation for the present systems. K E Y W O R D Sone adjustable parameter, potential model, rare-gas dimers, surface integral method

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“…The H 2 + system is of particular interest since, as it involves a real molecule, it is useful not only to provide benchmark values for testing numerical methods in general, [8] but also for and quantum-chemical methods, such as those based on perturbation theory, [9][10][11] or the variational theorem. [12,13] It has also been used to validate potential energy surfaces (PESs), [14,15] which are of the utmost importance in the computation of condensed matter properties. [16,17] The computed spectra and PESs of H 2 + have also been used to model covalent bonding, [18] and in experimental observations of molecular properties.…”

Section: Introductionmentioning

confidence: 99%

Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion

Fernández

García

2021

ChemistrySelect

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Potential energy curves of the hydrogen molecular ion in the Born-Oppenheimer approximation are computed by means of the Riccati-Padé method (RPM). The convergence properties of the method are analysed for different states. The equilibrium internuclear distance, as well as the corresponding electronic plus nuclear energy, and the associated separation constants, are computed to 40 digits of accuracy for several bound states. For the ground state the same parameters are computed with more than 100 digits of accuracy. Additional benchmark values of the electronic energy at different internuclear distances are given for several additional states. The software implementation of the RPM is given under a free software license. The results obtained in the present work are the most accurate available so far, and further additional benchmarks are made available through the software provided.

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An accurate pair potential function for diatomic systems

Cited by 19 publications

References 34 publications

Improved multiparameter exponential‐type potential for diatomic molecules

Improved multiparameter exponential‐type potential for diatomic molecules

An accurate analytical formula for the van der Waals potentials of homonuclear rare‐gas dimers with one adjustable parameter

Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion

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