An accurate ab initio potential energy surface of HeH2O

Fang, Tao; Li, Zhi‐Ru; Pan, Yuh-Kang

doi:10.1016/0009-2614(96)00361-2

Cited by 33 publications

(20 citation statements)

References 25 publications

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“…The core electrons of the metal atoms have been described with the dhf pseudopotential [41], and for the valence electrons we selected the QZVP Gaussians basis set [42]. The aug-cc-pV5Z basis [43] has been adopted for helium, and a 3s3p2d set of bond functions [44] has been placed midway between the two nuclei. The interaction energy has been determined in the range from 2 to 12Å at 33 (38) internuclear distances in the case of Rb + -He (Cs + -He), using the standard counterpoise technique proposed by Boys and Bernardi [45].…”

Section: A He-dopant Pair Potentialsmentioning

confidence: 99%

Rotational and vibrational dynamics of CO2 and N2O in helium nanodroplets

Nauta

Miller

2001

The Journal of Chemical Physics

114

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The dynamics following the photoionization of neutral Rb and Cs atoms residing in a dimple at the surface of a superfluid 4 He 1000 nanodroplet has been investigated within time-dependent density functional theory, complementing a previous study on Ba. The calculations reveal that structured high density helium solvation layers form around both the Rb + and Cs + cation on a picosecond time scale, forming so-called snowballs. In contrast to the Rb + ion, Cs + is not solvated by the 4 He 1000 droplet but rather desorbs from it as a Cs + He n snowball. This outcome is partially related to the large size of Cs + cation in relation to the helium droplet as is revealed by calculations performed using a planar helium surface. The large droplet deformations induced by the solvation of the Rb + cation is found to lead to efficient nucleation of quantized vortex loops or rings.

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Section: A He-dopant Pair Potentialsmentioning

confidence: 99%

Rotational and vibrational dynamics of CO2 and N2O in helium nanodroplets

Nauta

Miller

2001

The Journal of Chemical Physics

114

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“…Ab initio calculations of potential surfaces between noble gases and a few multiatomic molecules were also reported. Tao et al 5 calculated the potential surface of H 2 O-He; Hu and Thakker 6 calculated the potential energy surface for interactions between N 2 and He; Hill 7 calcu-lated the Ne-CH 4 potential for several orientations; and Marshall et al 8 calculated the CO 2 -Ar potential. Most of these calculations were done at the MP2 or MP4 levels with correlation-consistent basis sets.…”

Section: A Backgroundmentioning

confidence: 99%

Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations

Rowley

Yang

Pakkanen

2001

The Journal of Chemical Physics

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Counterpoise-corrected, supermolecule, ab initio energies obtained at the MP2/6-311ϩG(2d f ,2pd) level were computed for 22 different relative orientations of two ethane molecules as a function of the separation distance between the molecular centers. These energies were used to regress the parameters in several simple, analytical, interatomic or site-site models that can be used for implementation in molecular simulations. Sensitivity analysis indicates that the intermolecular potential surface is insensitive to CC interactions and that the parameters in the CC model are coupled and unobtainable from the dimer energies. Representation of the potential surface can be made in terms of C-H and H-H interatomic potentials if the CC interactions are treated as shielded. Simple Lennard-Jones and exp-6 models do not adequately represent the potential surface using these shielded models, nor do they produce the anticipated physics for the interatomic potentials. The exp-6 model with a damping function and the modified-Morse interatomic potentials both reproduce the intermolecular potential surface well with physically realistic intersite potentials suitable for use in molecular dynamics simulations.

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“…Ar 2 [30] and HeZAr [28]), rare gas -molecule complexes (e.g. HeZH 2 O [25] and ArZNH 3 [31]) and moleculemolecule complexes (e.g. HCl dimer [32] and NH 3 dimer [33]).…”

Section: Introductionmentioning

confidence: 99%

Accurateab initiocalculation of the Ar–CF₄intermolecular potential energy surface

Shen

Chang

2010

Molecular Simulation

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ArZCF 4 intermolecular interaction potential is studied by ab initio calculations at the MP2 and CCSD(T) levels of theory containing the so-called bond functions ({3s3p2d1f} basis set was chosen) both with and without a correction for the basisset superposition error. The calculations were performed with Dunning's correlation consistent basis sets (aug-cc-pVXZ, X ¼ D, T, Q, 5) to extrapolate the ArZCF 4 potential energy minimum and intermolecular distance to their complete basis set (CBS) limits. It is shown that the addition of bond functions results in a dramatic improvement in the convergence of the calculated interaction energies at the MP2/aug-cc-pVTZ level. The MP2/{3s3p2d1f}-aug-cc-pVTZ potential energy surface even approaches the CCSD(T)/aug-cc-pVQZ potential energy surface. The potential energy minima and the intermolecular distances are both significantly closer to the CBS limit when using the bond functions, and it implies that adding bond functions in the calculation has a great effect on the interaction energies. We also find that with bond functions included in the CCSD(T)/aug-cc-pVDZ model chemistry, the potential energy minima are extremely close to the CBS limit and are better than the CCSD(T)/aug-cc-pVQZ values. Several levels of theory described in the text were used to determine pairwise analytic potential energy surfaces for Ar þ CF 4 . The analytic potential energy surfaces are in very good agreement with the ab initio values.

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An accurate ab initio potential energy surface of HeH2O

Cited by 33 publications

References 25 publications

Rotational and vibrational dynamics of CO2 and N2O in helium nanodroplets

Rotational and vibrational dynamics of CO2 and N2O in helium nanodroplets

Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations

Accurateab initiocalculation of the Ar–CF₄intermolecular potential energy surface

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An accurate ab initio potential energy surface of HeH2O

Cited by 33 publications

References 25 publications

Rotational and vibrational dynamics of CO2 and N2O in helium nanodroplets

Rotational and vibrational dynamics of CO2 and N2O in helium nanodroplets

Determination of an ethane intermolecular potential model for use in molecular simulations from ab initio calculations

Accurateab initiocalculation of the Ar–CF4intermolecular potential energy surface

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Product

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Accurateab initiocalculation of the Ar–CF₄intermolecular potential energy surface