dorsal/arxiv
View SchemaAnalytical Potential Energy Function for the Ground State X^{1} Sigma^+ of LaCl
| Authors | Lin-Hong Chen, Ren-Cheng Shang |
|---|---|
| Categories | |
| ArXiv ID | physics/0201052 |
| URL | https://arxiv.org/abs/physics/0201052 |
| DOI | 10.1088/0253-6102/39/3/323 |
Abstract
The equilibrium geometry, harmonic frequency and dissociation energy of lanthanum monochloride have been calculated at B3LYP, MP2, QCISD(T) levels with energy-consistent relativistic effective core potentials. The possible electronic state and reasonable dissociation limit for the ground state are determined based on atomic and molecular reaction statics. Potential energy curve scans for the ground state X^{1} Sigma^+ have been carried out with B3LYP and QCISD(T) methods due to their better performance in bond energy calculations. We find the potential energy calculated with QCISD(T) method is about 0.5 eV larger than dissociation energy when the diatomic distance is as large as 0.8 nm. The problem that single-reference ab initio methods don't meet dissociation limit during calculations of lanthanide heavy-metal elements is analyzed. We propose the calculation scheme to derive analytical Murrell-Sorbie potential energy function and Dunham expansion at equilibrium position. Spectroscopic constants got by standard Dunham treatment are in good agreement with results of rotational analyses on spectroscopic experiments. The analytical function is of much realistic importance since it is possible to be applied to predict fine transitional structure and study reaction dynamic process.
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"abstract": "The equilibrium geometry, harmonic frequency and dissociation energy of\nlanthanum monochloride have been calculated at B3LYP, MP2, QCISD(T) levels with\nenergy-consistent relativistic effective core potentials. The possible\nelectronic state and reasonable dissociation limit for the ground state are\ndetermined based on atomic and molecular reaction statics. Potential energy\ncurve scans for the ground state X^{1} Sigma^+ have been carried out with B3LYP\nand QCISD(T) methods due to their better performance in bond energy\ncalculations. We find the potential energy calculated with QCISD(T) method is\nabout 0.5 eV larger than dissociation energy when the diatomic distance is as\nlarge as 0.8 nm. The problem that single-reference ab initio methods don\u0027t meet\ndissociation limit during calculations of lanthanide heavy-metal elements is\nanalyzed. We propose the calculation scheme to derive analytical Murrell-Sorbie\npotential energy function and Dunham expansion at equilibrium position.\nSpectroscopic constants got by standard Dunham treatment are in good agreement\nwith results of rotational analyses on spectroscopic experiments. The\nanalytical function is of much realistic importance since it is possible to be\napplied to predict fine transitional structure and study reaction dynamic\nprocess.",
"arxiv_id": "physics/0201052",
"authors": [
"Lin-Hong Chen",
"Ren-Cheng Shang"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus",
"physics.comp-ph"
],
"doi": "10.1088/0253-6102/39/3/323",
"title": "Analytical Potential Energy Function for the Ground State X^{1} Sigma^+ of LaCl",
"url": "https://arxiv.org/abs/physics/0201052"
},
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