Abstract
In this work, the structures, vertical electron detachment energies and fragmentation energies of CnP- clusters (n = 1 to 7) have been investigated by carrying out the geometry optimizations with MP2 method using 6-31G(d) augmented with a set of diffuse s p functions followed by the energy calculations at higher levels. It can be concluded from our calculated results that for the ground states the linear structures are stable only for C2P- and C3P-. Other CnP- (n = 4 to 7) clusters are slightly bent, and the bent CnP- with odd n is very floppy for bending motion. The contributions of the bending of the structures of CnP- with odd n to the stability can be ignored, and therefore these clusters could appear pseudolinear in experiment. The calculated vertical electron detachment and fragmentation energies of CnP- (n = 1 to 7) in their ground states reveal that the CnP- clusters with odd n are more stable than those with even n, which is consistent with the observed odd-even alternation in the TOF signal intensities. It has been also found that the odd-even alternation in fragmentation energies of CnP- is weaker than that of CnN-. Therefore, the stability difference for CnP- between the odd n and even n is smaller than that for CnN-. This conclusion is also coincident with the experimental observation reported.
Original language | English |
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Pages (from-to) | 7323-7330 |
Number of pages | 8 |
Journal | Journal of Chemical Physics |
Volume | 107 |
Issue number | 18 |
DOIs | |
State | Published - Nov 8 1997 |
ASJC Scopus subject areas
- Physics and Astronomy (all)
- Physical and Theoretical Chemistry