Title : Structure, stability and vibrational spectrum of the hydrogen-bonded complex between HNO3 and H2O. Ab initio and DFT studies.

Pub. Date : 2004 Jan

PMID : 14670455






2 Functional Relationships(s)
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1 The structure, stability and vibrational spectrum of the binary complex between HONO2 and H2O have been investigated using ab initio calculations at SCF and MP2 levels with different basis sets and B3LYP/6-31G(d,p) calculations. Nitric Acid KIT ligand Homo sapiens
2 The changes in the vibrational characteristics (vibrational frequencies and infrared intensities) arising from the hydrogen bonding between HONO2 and H2O have been estimated by using the ab initio calculations at SCF and MP2 levels and B3LYP/6-31G(d,p) calculations. Nitric Acid KIT ligand Homo sapiens