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Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems
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10.1063/1.4803546
/content/aip/journal/jcp/138/18/10.1063/1.4803546
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4803546

Figures

Image of FIG. 1.
FIG. 1.

Scheme illustrating the evolution over the time of methodological and computational ENMO implementations.

Image of FIG. 2.
FIG. 2.

Schematic illustration of the electrostatic interaction () among a reference electron (highlighted with a small circle) and a nucleus represented as either a fixed point charge within the BO approximation (highlighted with a large circle) or a Gaussian charge distribution with its center located at the position of the fixed nucleus in BO calculations.

Image of FIG. 3.
FIG. 3.

He dimer potential energy curves. CCSD(T){CCSD}/AVQZ:2s2p (red solid line); CCSD(T)/AVQZ (blue solid line); CCSD(T)/DAV6Z (green); FCI/DAV6Z (black) from Ref. . The reference potential energy curve from Ref. is shown as a shaded area. The CCSD entry in CCSD(T){CCSD}/AVQZ indicates that only the CCSD correlated 1-RDM has been employed into the HF equations for the nuclei. CCSD(T){CCSD}/AVTZ:2s2p (red dashed line) and CCSD(T)/AVTZ (blue dashed line) results are also shown.

Image of FIG. 4.
FIG. 4.

Convergence of the total energy upon addition of nuclear GTFs for the [He–H–He] system and its isotopomers.

Image of FIG. 5.
FIG. 5.

Decomposition analysis of the energy terms associated with the [He–H–He], [He–D–He], and [He–T–He] systems (see text).

Image of FIG. 6.
FIG. 6.

Three top panels: Contour plots of the nuclear density distributions of [He–X–He] for X = H, D, and T, on a plane containing the He–He internuclear axis (the axis). The distances are given in Å. Adjacent contours are separated by 5.0 Å. A model spherical density distribution (grey color) has been superimposed to the protonic density in the [He–H–He] system. Bottom panel: One-particle protonic density distributions, with the electrons described at either CCSD(T) (solid lines) or HF (dotted lines) levels of theory, calculated along the He–He internuclear axis of [He–X–He] (with the origin located in the middle of the two He nuclei) for X = H, D, and T.

Image of FIG. 7.
FIG. 7.

Contour plots of the electronic (highlighted in red) and nuclear (highlighted in blue) densities on a plane containing the internuclear axis (in Å units). Electronic density distributions obtained at HF level of theory (grey color) have been superimposed. (Upper panel) molecular HT. (Lower panel) H at the infinite nuclear limit for one of the hydrogen nuclei (denoted as H). Adjacent contours are separated by 0.03 a.u.

Tables

Generic image for table
Table I.

Well-depths ( ) and minimum energy positions (R) of the He dimer potential energy curves shown in Fig. 3 .

Generic image for table
Table II.

Interaction energy differences (in cm) between CCSD(T){CCSD}/AVQZ:2s2p and CCSD(T)/AVQZ calculations (second column) as a function of the distance between GTFs nuclear centers R, in Å (first column). Third column: Diagonal adiabatic correction (in cm) for He as a function of the He–He inter-nuclear distance R, in Å.

Generic image for table
Table III.

Nuclear relaxation energies (in cm) as a function of the distance between GTFs nuclear centers, R, in Å (first column). Second (third) column: CCSD(T){CCSD}/AVTZ:2s2p (CCSD(T){CCSD}/AVQZ:2s2p) results.

Generic image for table
Table IV.

Average internuclear distances ⟨R⟩ (in Å), differences between ⟨R⟩ values obtained at HF and CCSD(T) levels of theory (Δ⟨R⟩, in Å), and Mulliken charges on the central nucleus (in a.u.) obtained for the [He–X–He] isotopomers (i.e., X = H, D, and T) in the present work.

Generic image for table
Table V.

Average internuclear distances ⟨R⟩ (in Å) obtained for molecular hydrogen and its isotopomers.

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/content/aip/journal/jcp/138/18/10.1063/1.4803546
2013-05-14
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4803546
10.1063/1.4803546
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