Ab initio pair potential energy curve for the argon atom pair and thermophysical properties of the dilute argon gas. I. Argon-argon interatomic potential and rovibrational spectra

被引：114

作者：

Jaeger, Benjamin ^{[1
]}

Hellmann, Robert ^{[1
]}

Bich, Eckard ^{[1
]}

Vogel, Eckhard ^{[1
]}

机构：

[1] Univ Rostock, Inst Chem, D-18059 Rostock, Germany

来源：

MOLECULAR PHYSICS | 2009年 / 107卷 / 20期

关键词：

argon ab initio pair potential; argon analytical potential function; rovibrational spectra; CORRELATED MOLECULAR CALCULATIONS; CONSISTENT BASIS-SETS; GAUSSIAN-BASIS SETS; COUPLED-CLUSTER; WAVE-FUNCTIONS; DISPERSION COEFFICIENTS; BENCHMARK CALCULATIONS; AR-2; NE; DIMERS;

D O I：

10.1080/00268970903213305

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An argon-argon interatomic potential energy curve was derived from quantum-mechanical ab initio calculations using basis sets of up to d-aug-cc-pV(6+d)Z quality supplemented with bond functions and ab initio methods up to CCSDT(Q). In addition, corrections for relativistic effects were determined. An analytical potential function was fitted to the ab initio values and utilised to compute the rovibrational spectrum. The quality of the interatomic potential function was tested by comparison of the calculated spectrum with experimental ones and those derived from other potentials of the literature. In a following paper the new interatomic potential is used to determine selected thermophysical properties of argon by means of quantum-statistical mechanics and the corresponding kinetic theory considering two-body and three-body interactions.

引用

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页码：2181 / 2188

页数：8

共 35 条

[31] The effect of intermolecular interactions on the electric properties of helium and argon.: I.: Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He2 and Ar2
Hättig, C
Larsen, H
Olsen, J
Jorgensen, P
Koch, H
Fernández, B
Rizzo, A
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (22): : 10099 - 10107
[32] The aniline-argon van der Waals complex:: ab initio second-order Moller-Plesset study of the potential energy surface in the ground electronic state
López-Tocón, I
Otero, JC
Becucci, M
Pietraperzia, G
Castellucci, E
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[33] Ab initio potential energy surface and rotationally inelastic collisions of hydroxide of lithium (LiH) with argon (Ar): State-to-state inelastic rotational cross section (vol 993, pg 20, 2012)
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COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2013, 1015 : 72 - 72
[34] An ab initio molecular orbital study of the argon hydride molecule-ions, ArH+ and ArD+, at the MP4(SDQ)/6-311++G(3df, 3dp) level.: I.: The dipole moment, charge distribution, energy levels, internuclear distance and potential energy of the X1Σ+ ground state of the 40Ar1H+ and 40Ar2D+ molecule-ions
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CHEMICAL PHYSICS LETTERS, 2001, 345 (5-6) : 525 - 531
[35] An ab initio molecular orbital study of the argon hydride molecule-ions, ArH+ and ArD+, at the MP4(SDQ)/6-311++G(3df, 3dp) level.: II.: The changes in bonding MOs during the Born-Oppenheimer stepwise scan of the internuclear potential energy of the Χ1Σ+ ground state of the 40Ar1H+ molecule-ion
Schutte, CJH
CHEMICAL PHYSICS LETTERS, 2001, 350 (1-2) : 181 - 188

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