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Confirmation of the discrepancy between theory and experiment for the B̃1A″ state of HCN

✍ Scribed by Gretchen M. Schwenzer; Charles F. Bender; Henry F. Schaefer III

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
313 KB
Volume
36
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio calculations have be-n carried out on the fLst uld second IA" states of HCN usin,o relatively large and flexible basis sets The predicted geometries have been compared with the experimental results of Hemberg 2nd Innes and with earlier calculations on HCN. These calculations concur Mth earlier theoretical results and the Walsh diagram prediction ?hst Herzberg and Innes' assi,ment of the g 'A" state with bond angle 114.5" is,incorrect.

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