Utilize este identificador para referenciar este registo:
https://hdl.handle.net/10316/5257
Título: | Ab initio calculations on some transition metal heptoxides by using effective core potentials | Autor: | Amado, Ana M. Ribeiro-Claro, Paulo J. A. |
Palavras-chave: | Transition metal; Heptoxide; Molecular structures; Vibrational frequencies; Correlation energy; Ab initio calculations; Effective Core Potentials; B3LYP method | Data: | 1999 | Citação: | Journal of Molecular Structure: THEOCHEM. 469:1-3 (1999) 191-200 | Resumo: | The ab initio molecular structures and vibrational frequencies for several transition metal heptoxides X2O7n- (n=0, 2, 4) were calculated using effective core potentials at the HF and DFT (B3LYP) levels. The relative merits of different valence basis set arrangements were tested by comparison with experimental results available, in particular with gas-phase Re2O7 molecular structure and vibrational frequencies. The calculations were then extended to other heptoxides of the VB, VIB and VIIB transition metal groups. The results indicate that a staggered geometry (either D3d or C2) is the energy minimum for most of the heptoxides studied. The only exceptions are Mn2O7, which clearly prefers an eclipsed C2v(syn) configuration, and Tc2O7, for which C2 and C2v(syn) geometries have nearly the same energy. | URI: | https://hdl.handle.net/10316/5257 | DOI: | 10.1016/S0166-1280(98)00598-3 | Direitos: | openAccess |
Aparece nas coleções: | FCTUC Química - Artigos em Revistas Internacionais |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
---|---|---|---|---|
file6d630decb0204ba19a1639e7b2eb8cde.pdf | 135.67 kB | Adobe PDF | Ver/Abrir |
Citações SCOPUSTM
16
Visto em 1/abr/2024
Citações WEB OF SCIENCETM
15
Visto em 2/abr/2024
Visualizações de página 50
468
Visto em 16/abr/2024
Downloads
256
Visto em 16/abr/2024
Google ScholarTM
Verificar
Altmetric
Altmetric
Todos os registos no repositório estão protegidos por leis de copyright, com todos os direitos reservados.