• journal/journal.article
• aip/jcp
• /content/aip/journal/jcp/128/22/10.1063/1.2937148
• jcp.aip.org
1887
No data available.
No metrics data to plot.
The attempt to plot a graph for these metrics has failed.
Structure and bonding of the molecules,
USD
10.1063/1.2937148
View Affiliations Hide Affiliations
Affiliations:
1 Department of Chemistry, University of Helsinki, P.O. Box 55, A. I. Virtasen Aukio 1, 00014 Helsinki, Finland
a) Electronic mail: pekka.pyykko@helsinki.fi.
J. Chem. Phys. 128, 224303 (2008)
/content/aip/journal/jcp/128/22/10.1063/1.2937148
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/22/10.1063/1.2937148

Figures

FIG. 1.

The two stretching modes, and , and the bending mode, , of the investigated metal cyanides. Left atom: metal (Rg, Au, Ag, Cu), central atom: carbon, and the right atom: nitrogen.

FIG. 2.

The ten highest occupied Hartree–Fock MO, of AuCN, . The Kohn–Sham MOs look very similar. The bottom row depicts orbitals important for bonding. The upper row shows the cross section of the three-dimensional representations. The missing HOMO-3,4 are the isolated . All contour values are in a.u.

Tables

Table I.

Effects of the method and the basis for the AuCN molecule. The calculated bond lengths (pm), vibrational frequencies , and relative errors and deviations (%) are given with respect to the gas-phase values and estimates by Okabayashi et al. (Ref. 1).

Table II.

Effects of core correlation for the AuCN. Calculated bond lengths (pm), vibrational frequencies , and relative errors and deviations (%) are compared with gas-phase values and estimates by Okabayashi et al. (Ref. 1).

Table III.

Calculated bond lengths (pm) and harmonic vibrational frequencies for the AgCN molecule. The relative errors and deviations (%) are given with respect to the gas-phase values and estimates by Okabayashi et al. (Ref. 1).

Table IV.

Calculated bond lengths (pm) and harmonic vibrational frequencies for the CuCN molecule. The relative errors and deviations (%) are given with respect to the gas-phase values and estimates by Grotjahn et al. (Ref. 6).

Table V.

Comparison of best calculated results for , , Ag, Au (CCSD(T) level of theory using cc-pVQZ basis sets) with best estimates (the SO and BSSE corrections included). Frequencies in , bond lengths in pm.

Table VI.

Calculated SO effects for the Cu–Rg cyanide series at the DFT level. All distances are in pm.

Table VII.

Harmonic and anharmonic vibrational frequencies ( and , respectively), calculated at the MP2 level with cc-pVTZ basis set. All values are in . The slight differences from Table I are due to different software. is the calculated anharmonic correction.

/content/aip/journal/jcp/128/22/10.1063/1.2937148
2008-06-10
2014-04-18

Article
content/aip/journal/jcp
Journal
5
3

Most cited this month

More Less
This is a required field