VIBRATIONAL ELECTRONIC NLO AND NBO STUDY OF 4-PYRAMIDINE NITRILE BY AB-INITIO METHOD
Keywords:
Abstract
Computational quantum Chemistry (QC) has been used for different types of problems, for example: structural biology, surface phenomena and liquid phase. In this paper we have employed the HF method for the studyof molecular structure of 4-Pyramidine nitrile .The equilibrium geometry, harmonic vibrational frequencies and infrared intensities were
calculated by HF/6-31G (d) method and basis set combinations. The electronic properties of these molecules are discussed with the help of HOMO- LUMO and MESP surfacesand NBO analysis NBOparameters are calculated which are closely related to their chemical reactivity and reaction path.
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