GLORIA

GEOMAR Library Ocean Research Information Access

X

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Online Resource
    Online Resource
    Diffuse basis functions for small-core relativistic pseudopotential basis sets and static dipole polarizabilities of selected lanthanides La, Sm, Eu, Tm and Yb
    Springer Science and Business Media LLC ; 2007
    In:  Structural Chemistry Vol. 18, No. 6 ( 2007-12), p. 769-772
    Details
    In: Structural Chemistry, Springer Science and Business Media LLC, Vol. 18, No. 6 ( 2007-12), p. 769-772
    Type of Medium: Online Resource
    ISSN: 1040-0400 , 1572-9001
    URL: Article
    DOI: 10.1007/s11224-007-9243-1
    Language: English
    Publisher: Springer Science and Business Media LLC
    Publication Date: 2007
    detail.hit.zdb_id: 1000614-X
    detail.hit.zdb_id: 2018832-8
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 2
    Online Resource
    Online Resource
    Interactions of transition metal atoms in high-spin states: Cr2, Sc–Cr, and Sc–Kr
    AIP Publishing ; 2007
    In:  The Journal of Chemical Physics Vol. 127, No. 24 ( 2007-12-28)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 127, No. 24 ( 2007-12-28)
    Abstract: The high-spin van der Waals states are examined for the following dimers: Cr2 (Σg+13), Sc–Cr (Σ+8, Π8, Δ8), and Sc–Kr (Σ+2, Π2, Δ2). These three systems offer a wide range of van der Waals interactions: anomalously strong, intermediate, and typically weak. The single-reference [coupled cluster with single, double, and noniterative triple excitations, RCCSD(T)] method is used in the calculations for all three systems. In addition, a range of configuration-interaction based methods is applied in Cr2 and Sc–Cr. The three dimers are shown to be bound by the dispersion interaction of varying strength. In a related effort, the dispersion energy and its exchange counterpart are calculated using the newly developed open-shell variant of the symmetry-adapted perturbation theory (SAPT). The restricted open-shell time-dependent Hartree-Fock linear response function is used in the calculations of the dispersion energy in Sc–Cr and Sc–Kr calculations, while the restricted open-shell time-dependent density functional linear response function is used for Cr2. A hybrid method combining the repulsive restricted open-shell Hartree-Fock (or complete active space self-consistent field) interaction energy with the dispersion and exchange-dispersion terms is tested against the RCCSD(T) results for the three complexes. The Cr2 (Σg+13) complex has the well depth of 807.8cm−1 at the equilibrium distance of 6.18a0 and the dissociation energy of 776.8cm−1. The octet-state Sc–Cr is about four times more strongly bound with the order of well depths of Δ8 & gt;Π8 & gt;Σ+8 and a considerable anisotropy. The enhanced bonding is attributed to the unusually strong dispersion interaction. Sc–Kr (Σ+2, Π2, Δ2) is a typical van der Waals dimer with well depths in the range of 81cm−1 (Δ2), 84cm−1 (Σ+2), and 86cm−1 (Π2). The hybrid model based on SAPT leads to results which are in excellent qualitative agreement with RCCSD(T) for all three interactions.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.2805390
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2007
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 3
    Online Resource
    Online Resource
    The nature of interactions between clusters of Mg and Zn with HCN from symmetry-adapted perturbation theory based of DFT
    AIP Publishing ; 2009
    In:  The Journal of Chemical Physics Vol. 130, No. 22 ( 2009-06-14)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 130, No. 22 ( 2009-06-14)
    Abstract: The donor-acceptor complexes HCN–Mgn and HCN–Znn (n=1,…,4), which were recently detected in helium nanodroplet infrared spectroscopy experiments by Miller and co-workers [Science 292, 481 (2001); J. Phys. Chem. A 110, 5620 (2006)] are investigated by the symmetry-adapted perturbation theory based on the density functional monomer description [SAPT(DFT)] . The interaction energy components, such as the electrostatic, exchange, induction, and dispersion, are calculated as a function of the metal cluster size. We find that the donor-acceptor interactions manifest themselves by the large induction and dispersion interactions, which counteract the unusually large exchange repulsion. The dependence of the components on the clusters size n follows different patterns in the complexes of magnesium and zinc. In HCN–Mgn the induction effect increases in magnitude much faster than the dispersion effect. In HCN–Znn there is a slight decrease in both dispersion and induction terms between n=2 and n=3. Then dispersion rises faster than induction between n=3 and n=4. The exchange effects are also much different in both types of complexes. The first-order exchange energy rises much faster with n in the magnesium complexes than in the zinc complexes. Furthermore, in the latter there is a significant drop in the exchange energy between n=2 and n=3. The second-order exchange effects tend to quench a larger percentage of the induction and dispersion contributions in the Mgn complexes than in Znn. These different patterns of the interaction energy variations with n are related to the different nature of nonadditive effects in the neat metal clusters.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.3152122
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2009
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 4
    Online Resource
    Online Resource
    Interactions in Open-Shell Clusters:  Ab Initio Study of Pre-reactive Complex O( 3 P) + HCl
    American Chemical Society (ACS) ; 2005
    In:  The Journal of Physical Chemistry A Vol. 109, No. 50 ( 2005-12-01), p. 11484-11494
    Details
    In: The Journal of Physical Chemistry A, American Chemical Society (ACS), Vol. 109, No. 50 ( 2005-12-01), p. 11484-11494
    Type of Medium: Online Resource
    ISSN: 1089-5639 , 1520-5215
    URL: Article
    DOI: 10.1021/jp053419q
    RVK:
    VA 5430.A
    Language: English
    Publisher: American Chemical Society (ACS)
    Publication Date: 2005
    detail.hit.zdb_id: 2006031-2
    detail.hit.zdb_id: 1357795-5
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 5
    Online Resource
    Online Resource
    Study of ArO − and ArO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and Ab Initio Calculations
    American Chemical Society (ACS) ; 2009
    In:  The Journal of Physical Chemistry A Vol. 113, No. 16 ( 2009-04-23), p. 4631-4638
    Details
    In: The Journal of Physical Chemistry A, American Chemical Society (ACS), Vol. 113, No. 16 ( 2009-04-23), p. 4631-4638
    Type of Medium: Online Resource
    ISSN: 1089-5639 , 1520-5215
    URL: Article
    DOI: 10.1021/jp8113682
    RVK:
    VA 5430.A
    Language: English
    Publisher: American Chemical Society (ACS)
    Publication Date: 2009
    detail.hit.zdb_id: 2006031-2
    detail.hit.zdb_id: 1357795-5
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 6
    Online Resource
    Online Resource
    Europium dimer: van der Waals molecule with extremely weak antiferromagnetic spin coupling
    AIP Publishing ; 2009
    In:  The Journal of Chemical Physics Vol. 131, No. 24 ( 2009-12-28)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 131, No. 24 ( 2009-12-28)
    Abstract: High-level ab initio calculations reveal that the Eu2 dimer is a van der Waals molecule with extremely weak antiferromagnetic spin coupling. The Heisenberg spin-exchange model, validated by the multireference configuration interaction method, is used to construct the full set of model interaction potentials for the states with the total spin S ranging from 0 to 7 at the coupled cluster level of theory. This model establishes the singlet ∑+g1 state as the ground one of the dimer with the binding energy of 710 cm−1, the vibrational frequency of 23 cm−1 and the effective spin-coupling constant J estimated approximately −0.3 cm−1.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.3282332
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2009
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 7
    Online Resource
    Online Resource
    Interaction potentials for Br−–Rg (Rg=He–Rn): Spectroscopy and transport coefficients
    AIP Publishing ; 2006
    In:  The Journal of Chemical Physics Vol. 125, No. 6 ( 2006-08-14)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 125, No. 6 ( 2006-08-14)
    Abstract: High-level ab initio CCSD(T) calculations are performed in order to obtain accurate interaction potentials for the Br− anion interacting with each rare gas (Rg) atom. For the Rg atoms from He to Ar, two approaches are taken. The first one implements a relativistic core potential and an aug-cc-pVQZ basis set for bromine, an aug-cc-pV5Z basis set for Rg, and a set of bond functions placed at the midpoint of the Rg–Br distance. The second one uses the all-electron approximation with aug-cc-pV5Z bases further augmented by an extra diffuse function in each shell. Comparison reveals close similarity between both sets of results, so for Rg atoms from Kr to Rn only the second approach is exploited. Calculated potentials are assessed against the previous empirical, semiempirical, and ab initio potentials, and against available beam scattering data, zero electron kinetic energy spectroscopic data, and various sets of the measured ion mobilities and diffusion coefficients. This multiproperty analysis leads to the conclusion that the present potentials are consistently good for the whole series of Br−–Rg pairs over the whole range of internuclear distances covered.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.2244571
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2006
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 8
    Online Resource
    Online Resource
    van der Waals interactions and dipole polarizabilities of lanthanides: Tm(F2)–He and Yb(S1)–He potentials
    AIP Publishing ; 2006
    In:  The Journal of Chemical Physics Vol. 124, No. 11 ( 2006-03-21)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 124, No. 11 ( 2006-03-21)
    Abstract: Anisotropic dipole polarizabilities of Tm(F2),Tm+2(F2), and Yb(S1) are calculated using the finite-field multireference averaged quadratic coupled cluster (MR-AQCC) (Tm and Tm+2) and RCCSD(T) (Yb) methods with small-core relativistic pseudopotentials ECP28MWB combined with the augmented ANO basis sets. The lanthanide atoms are strongly polarizable with the scalar part originating from the 6s electrons and the tensorial part from the open 4f shells. The adiabatic interaction potentials Σ+2,Π2,Δ2, and Φ2 of Tm(F2)–He and Tm+2(F2)–He were examined by the multireference approaches, multireference configuration interaction and MR-AQCC, using the basis sets designed in the polarizability calculations. A closed-shell lanthanide system Yb(S1)–He was included for comparison. The Tm–He Σ+2,Π2,Δ2, and Φ2 interaction potentials are very shallow and nearly degenerate (within 0.01cm−1), with the well depths in the range of 2.35–2.36cm−1 at R=6.17Å. The basis-set saturated well depths are expected to be larger by ca. 25%, as estimated using the bond-function augmented basis set. The interactions of lanthanide atoms with He are one order of magnitude less anisotropic than those involving first-row transition metal atoms. The suppression of anisotropy is chiefly attributed to the screening effected by the 6s shell. When these electrons are removed as in the di-cation complex Tm+2(F2)–He, the potentials deepen to a thousand wave number range and their anisotropy is enhanced 500-fold.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.2176602
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2006
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 9
    Online Resource
    Online Resource
    Nonadditive interactions in ns2 and spin-polarized ns metal atom trimers
    AIP Publishing ; 2008
    In:  The Journal of Chemical Physics Vol. 129, No. 13 ( 2008-10-07)
    Details
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 129, No. 13 ( 2008-10-07)
    Abstract: The origins of nonadditivity in the following groups of metal trimers are examined: alkali earth metals of the IIA group (Be, Mg, and Ca), Zn as a transition metal analog of this group, spin-polarized alkali metals from IA group (Li, Na, K), and the spin-polarized Cu as its transition metal analog. The nonadditive interactions in these trimers are analyzed using the following hierarchy of approximations: the Heitler–London, self-consistent field (SCF), and correlated levels of theory. The exchange nonadditivity, which is included at the Heitler–London level, constitutes a bulk of nonadditive interactions in these systems in their equilibrium structures. The SCF treatment reveals some unphysical characteristics. At the post-SCF levels of theory the multireference character of the wave function increases from atom to dimer to trimer. The role of configurations involving excitations ns-np increases in this sequence and it is the genuine nonadditive effect. There is also a dramatic change in the characteristics of the excited states upon formation of clusters. We use the parameters of these excited states to predict which complexes are bound by the unusually strong nonadditive interactions and which are not.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    URL: Article
    DOI: 10.1063/1.2982801
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2008
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...