By István Mayer
While glossy computational tools delivers us with the wave functionality of a molecule in numerical shape, so much desktop courses lack the subtle instruments had to extract chemical strategies from those wave capabilities. Saving researchers mammoth time and strength confusion, this quantity collects and organizes these verified instruments at present scattered during the literature and info their software. It presents quick entry for these wanting to calculate such serious elements as bond order and valence indices, and atomic and diatomic contributions to molecular strength. helping fabric is out there for obtain from the authors' consistently up to date website.
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Extra info for Bond orders and energy components: extracting chemical information from molecular wave functions
19) 38 CHAPTER 4 Then choosing S = (C−1 )† C−1 , which is Hermitian by its definition and can easily be seen to be positive definite,∗ and defining H = SX, we get HC = SC£ . 20) Furthermore, as we can write £C , which shows that H is indeed Hermitian because all the eigenvalues λi are real, and thus £† = £. Now, although this might be considered a question of nomenclature only, we think  that of the above three matrices P, PS, and SPS, the nonHermitian matrix PS discussed in case (ii) is that one which should be considered as the LCAO representation of the first-order density matrix ̺1 (x; x ′ ).
However, it is important to bear in mind that the solutions of the eigenvalue problem for matrix P give the natural spin-orbitals only if the basis is orthonormalized. The above discussion indicates that matrix PS should have a central importance in the LCAO theory. 21). , ). 4 we have obtained Mulliken’s atomic and overlap populations by applying the formal “atomic resolution of identity” to the integral of the electron density or by integrating the “atomic electron densities” and “overlap densities,” and stressed their special importance as far as the internal mathematical structure of the LCAO theory is concerned.
48) Pµτ where (A ↔ B) denotes the terms with A and B interchanged. 28). Integrating both sides of Eq. 3. ∗ The name “density matrix” is somewhat conventional, as it has continuous “rows” and “columns” r and r ′ , respectively. 16), then the spinless first-order density matrix can be expressed with the aid of the same matrix elements Dµν as ̺1 (r; r ′ ) = ∑ Dµν χν∗ (r ′ )χµ (r) . , its elements Dµν depend on two discrete variables (the row and column indices). 16) of the electron density. The spinless first-order density matrix is a sum of the first-order (spatial) density matrices corresponding to spins α and β .