1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Structure and bonding of the molecules,
Rent:
Rent this article for
USD
10.1063/1.2937148
/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

Image of FIG. 1.
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.

Image of FIG. 2.
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

Generic image for table
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).

Generic image for table
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).

Generic image for table
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).

Generic image for table
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).

Generic image for table
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.

Generic image for table
Table VI.

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

Generic image for table
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.

Loading

Article metrics loading...

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

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure and bonding of the MCN molecules, M=Cu,Ag,Au,Rg
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/22/10.1063/1.2937148
10.1063/1.2937148
SEARCH_EXPAND_ITEM