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Simple Molecules

In simple molecules the bond moduli may be calculated from the frequencies of the vibrational modes using

equation955

where tex2html_wrap_inline2894 is the reduced mass and tex2html_wrap_inline2896 is the vibrational frequency. The frequencies of the vibrational modes were calculated for each molecular species using an ab initio technique described in [39]. The results of these calculations are given in Table gif.

 

Molecule tex2html_wrap_inline2870 tex2html_wrap_inline2900 tex2html_wrap_inline2894 (A.U.) tex2html_wrap_inline2904
tex2html_wrap_inline2748 0.63 4204 0.50 521
CO 0.92 2172 6.86 1909
tex2html_wrap_inline2908 0.93 722 16.03 492
tex2html_wrap_inline2910 1.32 2200 7.00 1998
SiO 0.97 1209 10.18 878
tex2html_wrap_inline2744 0.54 3807 1.00 855
tex2html_wrap_inline2914 0.59 2617 1.00 404
Table: Mulliken overlap populations, vibrational frequencies, reduced masses and bond moduli for a series of simple molecules.

 


next up previous contents
Next: Analysis Up: Overlap Population as a Previous: Zincblende Structure Crystals

Matthew Segall
Wed Sep 24 12:24:18 BST 1997