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An effective hamiltonian formalism for the computation of diabatic surfaces

✍ Scribed by Fernando Bernardi; Slavomir A.H. Demetraki Paleolog; Joseph J.W. McDouall; Michael A. Robb

Book ID
119116674
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
1013 KB
Volume
138
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

An efficient algorithm for the approxima
An efficient algorithm for the approximate location of transition structures in a diabatic surface formalism
✍ Joseph J.W. McDouall; Michael A. Robb; F. Bernardi πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 559 KB

An efficient algorithm is presented for the approximate location of a transition structure by finding the minimum of the seam of intersection of two diabatic surfaces. The algorithm is sufficiently stable that the optimization can be started from the product geometry. The procedure is ilhrstrated wi

An alternative formalism for the method
An alternative formalism for the method of intermediate Hamiltonians
✍ R. A. Sack πŸ“‚ Article πŸ“… 1972 πŸ› John Wiley and Sons 🌐 English βš– 509 KB

## Abstract The methods of intermediate Hamiltonians and of inner projections for the determination of lower bounds of eigenvalues of a Hermitian operator __H__ are analysed and reformulated as linear matrix problems. Submatrices T which are only defined implicitly through the product TT^d̊^ are be