Croatica Chemica Acta, Vol. 57 No. 3, 1984.
Izvorni znanstveni članak
Splitting of the Configuration Interaction Space Xn into Two Complementary Subspaces
T. P. Živković
; Rudjer Boskovic Institute, POB 1016, 41001 Zagreb, Yugoslavia
Sažetak
The confi.g:uration interaction space Xn generated by n
particles moving over 2n orbitals is considered. The formalism
of the molecular orbital resonance theoil:y {MORT) a,pproach
is used. H is shown tha.t the space Xn can be split into SIUJbspaces
Xn+ and Xn- so that »e1ementary« one-particle opera.tors connect
either the stJartes contained in ithe same subspace, oil: they conn:ec.t
the sitates contained in different subsipaces. In pa·rticular, each
state qt+ E Xn+ atlld each state qt- E Xn- has a uni:form charge
density distribution over all 2n oirbitals, and vanishing bond
orders between orbi1tals of the same parity. As a sirrn,ple consequence
the pairing theorem results. To be »alternant-liike« .is thus
shown to be the property of whole spaces Xn + atlld Xn- , rather
ithan the property 01f paxticulair eigenstates. The coinnectiioin wilth
Ključne riječi
Hrčak ID:
194152
URI
Datum izdavanja:
15.9.1984.
Posjeta: 525 *