First and second derivatives of the eigenvalues of the hamiltonian
- 1 February 1972
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 23 (2), 407-412
- https://doi.org/10.1080/00268977200100391
Abstract
A concise general matrix formalism for deriving expressions for derivatives of eigenvalues of the hamiltonian is proposed. The formulae can be used for calculations of the electric and magnetic moments, polarizability, magnetic susceptibility, nuclear magnetic shielding, force constants, dipolemoment derivatives, etc. of different molecules, and also of other properties.Keywords
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