O uso de cálculos teóricos como ferramenta para a detecção de moléculas no meio interestelar: o caso dos carbenos CnNH (n=1, 3 e 5)

Química Nova

João Bosco P. Da Silva¹  Benício B. Neto¹  Mozart N. Ramos¹ 

[1] ,Universidade Federal de Pernambuco Departamento de Química Fundamental Recife PE

关键词: ab initio calculations;    rotational constants;    interstellar molecules;   

DOI  :  10.1590/S0100-40421997000500016

来源: SciELO

【 摘 要 】

This work reviews some applications of ab initio molecular orbital calculations to the elucidation of structures of interstellar molecules. The case of the CnNH (n=1, 3 and 5 ) carbenes is extensively analyzed and discussed. Theoretical conformational analysis and predicted values for the rotational constants and dipole moments of the singlet state of C5NH are reported for the first time and a comparison is performed with results previously obtained for C3NH and CNH.

【 授权许可】

CC BY-NC   
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