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Autor:
Rajniti Prasad, S. Jaiswal, Rajeev Singh, Pramod K. Singh, R.A. Yadav, G. Srivastav, Manish Kumar
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 71:1565-1570
Using Gaussian 03 Revision C.02 version of the quantum chemical program ab initio and DFT computations have been carried out at the rhf/6-31+g*, b3lyp/6-31+g*, b3lyp/6-31++g** and b3lyp/6-311++g** levels to compute optimized geometries, harmonic vibr