Total molecular wave function, permutational

Total molecular wave function, permutational symmetry, 661-668, 674-678 Tracing techniques, molecular systems, multidegenerate nonlinear coupling continuous tracing, component phase, 236-241... [Pg.101]

Let us examine a special but more practical case where the total molecular Hamiltonian, H, can be separated to an electronic part, W,.(r,s Ro), as is the case in the usual BO approximation. Consequendy, the total molecular wave function fl(R, i,r,s) is given by the product of a nuclear wave function X uc(R, i) and an electronic wave function v / (r, s Ro). We may then talk separately about the permutational properties of the subsystem consisting of electrons, and the subsystemfs) formed of identical nuclei. Thus, the following commutative laws Pe,Hg =0 and =0 must be satisfied X =... [Pg.568]

In this chapter, we discussed the permutational symmetry properties of the total molecular wave function and its various components under the exchange of identical particles. We started by noting that most nuclear dynamics treatments carried out so far neglect the interactions between the nuclear spin and the other nuclear and electronic degrees of freedom in the system Hamiltonian. Due to... [Pg.609]

Fermic-Dirac statistics, permutational symmetry, total molecular wave function, 676-678... [Pg.77]

IT. Total Molecular Wave Functdon TIT. Group Theoretical Considerations TV. Permutational Symmetry of Total Wave Function V. Permutational Symmetry of Nuclear Spin Function VT. Permutational Symmetry of Electronic Wave Function VIT. Permutational Symmetry of Rovibronic and Vibronic Wave Functions VIIT. Permutational Symmetry of Rotational Wave Function IX. Permutational Symmetry of Vibrational Wave Function X. Case Studies Lis and Other Systems... [Pg.551]