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Theoretical study of the IR absorption spectrum of HCN

โœ Scribed by Jean-Philippe Brunet; Richard A. Friesner; Robert E. Wyatt; Claude Leforestier

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
672 KB
Volume
153
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The recursive generation method (RRGM) is used with large basis sets ( > 5000 states) to compute frequencies and relative intensities in the IR spectrum for HCN. Results are reported for the most intense lines below 12000 cm-' and comparisons are made with other theoretical and experimental results.

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