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Electronic structure of the radicals NF and NCI. I. Potential energy curves for NF

โœ Scribed by Marc Bettendorff; Sigrid D. Peyerimhoff


Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
847 KB
Volume
99
Category
Article
ISSN
0301-0104

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A theoretical study of the vibrational s
โœ Marc Papailhou; Claude Pouchan; Alain Dargelos ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 594 KB

The potential energy surface of NF3 is interpreted by means of ab initio SCF CI calculations. The vibmnic structure of the first 2A, band is analyzed theoretically from an analytical function (polynomial+Gaussian) for the double-minimum potential. Frequencies and intensities computed within the Fran