Effective core potential
Springer Online Journal Archives 1860-2000
Chemistry and Pharmacology
Abstract Ab initio crystal orbital calculation with the effective core potential (ECP) approximation is performed on infinite poly-yne, all-trans-polyethylene, and all-trans-polysilane. The optimized bond lengths of poly-yne are predicted to be 1.130 Å and 1.321 Å with the split valence LP-31G basis set and agree fairly well with 4-31G results, 1.166 Å and 1.339 Å. The energy band structures of poly-yne and all-trans-polyethylene obtained from ECP calculations are in reasonable agreement with those from the all electron calculations. The fully optimized geometries of all-trans-polysilane are also predicted with the LP-31G basis set asr SiSi = 2.264 Å,r SiH = 1.493 Å, $$\sphericalangle$$ SiSiSi = 118.97 °, and $$\sphericalangle$$ HSiH = 100.35 °. The computational time for calculations of polysilane is found roughly to be comparative to that of polyethylene under ECP approximations.
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