Ab
initio
molecular orbital calculations of the ground and excited states of the permanganate and chromate ions
1970 ◽
Vol 320
(1541)
◽
pp. 161-173
◽
Keyword(s):
The bonding in the permanganate and chromate ions is described by means of self-consistent field molecular orbital calculations employing a basis of Slater type orbitals expanded in Gaussian type functions. A new procedure for the solution of the self-consistent field equations is described and applied to the ions studied here. Excited state wavefunctions are calculated using configuration interaction considering all singly excited configurations involving all virtual and valence orbitals. The calculated transition energies and transition moments are compared with those from the experimental electronic spectra.
1967 ◽
Vol 71
(5)
◽
pp. 1238-1245
◽
Keyword(s):
1984 ◽
Vol 276
(1)
◽
pp. c1-c4
◽
1965 ◽
Vol 19
◽
pp. 2027-2058
◽
1964 ◽
Vol 86
(15)
◽
pp. 3001-3004
◽
Keyword(s):
1965 ◽
Vol 87
(14)
◽
pp. 3255-3256
◽