Accurate intermolecular ground state potential of the Ne–N2 van der Waals complex

Munteanu, Cristian R.; Cacheiro, Javier López; Fernández, Berta

doi:10.1063/1.1695330

Cited by 14 publications

(15 citation statements)

References 14 publications

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“…In the study of NeN 2 van der Waals complex [27], we showed that to obtain accurate van der Waals complex rovibrational spectra it is essential to carefully select an adequate basis set. Considering this, we start the calculations with a systematic basis set convergence study using the xaug-cc-pVXZ (x ¼ À, d; X ¼ D, T, Q, 5) set of bases, with and without the 33211 set of mid-bond functions.…”

Section: Intermolecular Potential Energy Surfacementioning

confidence: 99%

Accurate computations of the rovibrational spectrum of the He–HF van der Waals complex

et al. 2006

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The rovibrational spectrum of the He-HF van der Waals complex is calculated from an accurate intermolecular potential energy surface. This is obtained by fitting a considerable number of interaction energies evaluated at the Coupled Cluster Singles and Doubles level including connected triple corrections and with an augmented correlation consistent polarized valence quintuple zeta basis set extended with a set of 3s3p2d1f1g mid-bond functions. The basis set was selected after a systematic study carried out at four intermolecular geometries. The potential is characterized by two linear minima, i.e., He-HF and He-FH, with distances from the He atom to the HF centre of mass of 3.1662 Å and 2.9989 Å and binding energies of À43.844 and À26.169 cm À1 , respectively. These results are compared to data available in the literature. An analytic fit to this potential energy surface is presented and used to compute several low-lying rovibrational energy states using coupled channel methods. These results are compared with fixed-frame diffusion Monte-Carlo calculations using a method developed specifically for linear molecules.

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Section: Intermolecular Potential Energy Surfacementioning

confidence: 99%

Accurate computations of the rovibrational spectrum of the He–HF van der Waals complex

et al. 2006

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“…Theoretical investigations of these vdW complexes have been a challenging subject [7][8][9][10][11][12][13][14][15][16][17][18], because these complexes have quite shallow PES near the global minima. Ab initio MP4 [8,9,[12][13][14], symmetry adapted perturbation theory (SAPT) [15], and CCSD(T) [7,17] calculations have been reported to give accurate PES with a very large atomic-centred basis function or bond function.…”

Section: Vdw Complexesmentioning

confidence: 99%

“…For these dimers, various theoretical calculations have been carried out [28][29][30][31], and exact potential curves have been derived from experimental data [32,33], in the second part of section 3, potential energy surfaces of N 2 -He, CO-He, and FCl-He complexes are calculated. These complexes are also appropriate for benchmark calculations of vdW complexes, because accurate potential energy surfaces of these complexes have been calculated high-level ab initio methods [7][8][9][10][11][12][13][14][15][16][17][18]. Concluding remarks are given in section 4.…”

Section: Introductionmentioning

confidence: 99%

“…In previous high-level ab initio MO and DFT calculations of vdW complexes, it is interesting to examplify vdW complexes that consist of diatomic molecules and He atoms: N 2 -He, CO-He, FCl-He [7][8][9][10][11][12][13][14][15][16][17][18]. For example, in the experimental structure of a CO-He complex, the He atom is at an angle of 60 to the CO axis around the CO centre of mass [19].…”

Section: Introductionmentioning

confidence: 99%

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Van der Waals interactions studied by density functional theory

Sato¹,

Tsuneda²,

Hirao³

2005

Molecular Physics

109

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A new density functional theory (DFT) for calculations of van der Waals (vdW) complexes is presented. In this scheme, a long-range-corrected exchange-correlation functional is combined with a new damping method of the Andersson-Langreth-Lundqvist (ALL) vdW correlation functional for dealing with molecules containing various types of atoms. The long-range correction (LC) scheme for the exchange functional was used in this method. This LC-DFT þ ALL method was applied to calculations of rare-gas dimers and vdW complexes, consisting of diatomic molecules and He atoms. The present method reproduces very accurate potential energy surfaces of these systems. In particular, for CO-He complexes, LC-DFT þ ALL gives an equilibrium bending structure in agreement with experiment without using a particular basis function, while the collinear structure is given by conventional DFT and high-level ab initio molecular orbital methods without using a bond function. By comparing LC-DFT and ALL component energies, it was found that LC plays a major role in the determination of vdW complex structures. This LC-DFT þ ALL method has proved to be a powerful tool for quantitative calculations of large weakly bound systems because it requires much less computational time than high-level ab initio methods.

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“…Neither the theoretical nor experimental potentials for Cd-N 2 complex were available, therefore they used for the interpretation of their data the approximate formula for van der Waals potential. The potential energy surface (PES) for the interaction of N 2 molecule with rare gas atoms has been theoretically studied in a number of papers [7][8][9][10][11][12][13][14][15][16] . However, the theoretical studies of the interaction of Cd atoms with diatomic molecules are very rare and we have found only two ab-initio studies of PES and spectroscopic constants for the van der Waals complex of Cd with H 2 17,18 , but none theoretical potential for Cd-N 2 complex.…”

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confidence: 99%

Theoretical Study of the vdW Complex Cd···N2

Ilčin

Lukeš

Laurinc

et al. 2008

Collect. Czech. Chem. Commun.

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Dedicated to Professor Rudolf Zahradník on the occasion of his 80th birthday.The supermolecular CCSD(T) ab initio calculations of potential energy surface for the electronic ground state of van der Waals complex formed from a cadmium atom and a nitrogen molecule are presented. Our calculations indicate the bent orientation (Jacobi coordinates are r N-N = 1.10 Å, R = 4.53 Å, angle θ = 62°) of the van der Waals (vdW) system with a well depth of D e = 73.3 cm -1 . This well depth was shifted to the value of 76.7 cm -1 by systematical extension of mid-bond functions. The temperature dependences of the theoretical coefficient of diffusion were evaluated from the molecular dynamics and the Enskog-Chapman theory. The theoretical values at 273 K are compared with the available experimental data.In the last years a lot of experimental and theoretical effort has been put to the study of elementary chemical processes and energy transfer at the microscopic level. Obtained experimental information is leading to more fundamental understanding of these processes as well as to new theoretical studies in this area. The intense interest in the interaction of N 2 molecule with atoms has been initiated by experimental laser "pump-and-probe" technique developed by Breckenridge group where in the first pump-andprobe experiment the N 2 molecule was chosen as a quencher molecule 1 . Precise studies of pressure broadening and shift of the cadmium 326.1 nm (5 1 S 0 -5 3 P 1 ) intercombination line perturbed by noble gases and non-polar molecular gases performed by means of a laser-induced fluorescence method were reported in papers of Bielski and coworkers 2-5 . The quenching

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Accurate intermolecular ground state potential of the Ne–N2 van der Waals complex

Cited by 14 publications

References 14 publications

Accurate computations of the rovibrational spectrum of the He–HF van der Waals complex

Accurate computations of the rovibrational spectrum of the He–HF van der Waals complex

Van der Waals interactions studied by density functional theory

Theoretical Study of the vdW Complex Cd···N2

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