Please use this identifier to cite or link to this item:
http://hdl.handle.net/10397/5102
| Title: | The intermolecular potential energy surface of the He．NO⁺ cationic complex | Authors: | Soldán, P Lee, EPF Wright, TG |
Issue Date: | 8-Feb-2002 | Source: | Journal of chemical physics, 8 Feb. 2002, v. 116, no. 6, p. 2395-2399 | Abstract: | Close-coupling calculations of bound rotational and vibrational states are carried out on a new intermolecular potential energy function based on 200 energies of the He．NO⁺ cationic complex calculated at the coupled-cluster single double (triple)/aug-cc-pV5Z ab initio level of theory at a range of geometries and point-by-point corrected for basis set superposition error. The potential energy function is constructed by combining the reciprocal power reproducing kernel Hilbert space interpolation with Gauss–Legendre quadrature. The best estimate of the intermolecular dissociation energy, Dₑ, is 198±4 cm⁻1, obtained by extrapolations to the complete basis set limit, and calculating estimates for relativistic effects and core and core-valence correlation effects. | Keywords: | Helium neutral atoms Nitrogen compounds Positive ions Potential energy functions Rotational states Vibrational states Hilbert spaces Dissociation energies Quasimolecules Ab initio calculations Bound states Relativistic corrections |
Publisher: | American Institute of Physics | Journal: | Journal of chemical physics | ISSN: | 0021-9606 | EISSN: | 1089-7690 | DOI: | 10.1063/1.1433507 | Rights: | © 2002 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in P. Soldán, E. P. F. Lee & T. G. Wright et al., J. Chem. Phys. 116, 2395 (2002) and may be found at http://link.aip.org/link/?jcp/116/2395. |
| Appears in Collections: | Journal/Magazine Article |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Soldán_Intermolecular_potential_energy.pdf | 679.67 kB | Adobe PDF | View/Open |
Access
View full-text via PolyU eLinks 
Page views
124
Last Week
2
2
Last month
Citations as of Jun 4, 2023
Downloads
149
Citations as of Jun 4, 2023
SCOPUSTM
Citations
12
Last Week
0
0
Last month
0
0
Citations as of Jun 1, 2023
WEB OF SCIENCETM
Citations
11
Last Week
0
0
Last month
0
0
Citations as of Jun 1, 2023
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.