Density functional theoretical (DFT) study for the prediction of spectroscopic parameters of ClCCCN

DFT(B3LYP, B3PW91) level calculations in conjunction with three different of basis sets have been used to investigate the variations in the bond lengths, dipole moment and rotational constants, IR frequencies, IR intensities and rotational invariants of ClCCCN. The nuclear quadrupole constants of ch...

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Bibliographische Detailangaben

1. Verfasser:	Varadwaj, Pradeep Risikrishna
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Chemical Physics Physics - Computational Physics
Online-Zugang:	Volltext bestellen
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