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Spectroscopic properties of HCNH+ calculated by SCEP CEPA

โœ Scribed by Peter Botschwina

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
687 KB
Volume
124
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES

Spectroscopic properties of the cyanide
Spectroscopic properties of the cyanide ion calculated by SCEP CEPA
โœ Peter Botschwina ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 347 KB

Spectroscopic properties of the cyanide anion have been calculated from h@ly correlated SCEP CEPA wavefunctions. The rotational constant B,, and the vibrational frequency v of 1zC'4N-are predicted to be 56.22 GHz and 2052 cm-'. respcctivcly, with an uncertninty of about 0.3%. The &pole moment UI the

Calculated spectroscopic properties of C
Calculated spectroscopic properties of CCCN and CCNC
โœ Miklรณs Fehรฉr ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 264 KB

Ab initio calculations were carried out on CCCN and CCNC in order to predict their spectroscopic constants. Both restricted and unrestricted Hartree-Fock calculations were performed, utilizing a 6-31 G\* basis set. Partial allowance for electron correlation was made by the MP2 method. Both molecules