On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl-He complex.

On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl-He complex.

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http://www.wikidata.org/entity/Q43705733
Advances in spectroscopy and dynamics of small and medium sized molecules and clusters.Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices.Rotational study of the NH3-CO complex: millimeter-wave measurements and ab initio calculations.Systematic theoretical studies of the interaction of 1,4-diazabicyclo [2.2.2]octane (DABCO) with rare gases.Theoretical spectroscopic characterization at low temperatures of detectable sulfur-organic compounds: ethyl mercaptan and dimethyl sulfide.A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2.Explicit correlation treatment of the potential energy surface of CO2 dimer.Potential energy surface of the CO2-N2 van der Waals complex.Theoretical characterization of C7, C7-, and C7+.Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H2.Characterization of Zn(q+)-imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree-Fock methods.Theoretical spectroscopic characterization of the ArBeO complex.On the use of explicitly correlated treatment methods for the generation of accurate polyatomic -He/H2 interaction potential energy surfaces: The case of C3-He complex and generalization.Intermolecular configurations dominated by quadrupole-quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO-N2 complex.Cold collisions of SH- with He: Potential energy surface and rate coefficients.Theoretical study of HCN-water interaction: five dimensional potential energy surfaces.Microscopic investigations of site and functional selectivity of triazole for CO2 capture and catalytic applications.
P2860

On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl-He complex.

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http://www.wikidata.org/entity/Q43705733
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2013 nî lūn-bûn
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2013年の論文
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2013年学术文章
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2013年学术文章
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2013年学术文章
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2013年学术文章
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2013年学术文章
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2013年學術文章
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name
On the accuracy of explicitly ...... ication to the HCl-He complex.
@en
On the accuracy of explicitly ...... ication to the HCl-He complex.
@nl
type
label
On the accuracy of explicitly ...... ication to the HCl-He complex.
@en
On the accuracy of explicitly ...... ication to the HCl-He complex.
@nl
prefLabel
On the accuracy of explicitly ...... ication to the HCl-He complex.
@en
On the accuracy of explicitly ...... ication to the HCl-He complex.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698
P356
P1433
P1476
On the accuracy of explicitly ...... ication to the HCl-He complex.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698