Hyperfine coupling tensors for multi-configurational quasi-degenerate perturbation theory | Zendy

Michael V. Pak | Zendy; Mark S. Gordon | Zendy

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Hyperfine coupling tensors for multi-configurational quasi-degenerate perturbation theory

Author(s) -

Michael V. Pak,

Mark S. Gordon

Publication year - 2002

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1525810

Subject(s) - degenerate energy levels , hamiltonian (control theory) , lagrange multiplier , perturbation (astronomy) , physics , hyperfine structure , operator (biology) , formalism (music) , coupling constant , quantum mechanics , mathematical physics , mathematics , chemistry , art , mathematical optimization , musical , biochemistry , repressor , transcription factor , visual arts , gene

Analytic calculation of the hyperfine coupling tensors for multi-configurational quasi-degenerate perturbation theory is developed based on the Lagrange multiplier formalism. Calculation of Lagrange multipliers is not required if the corresponding constraining conditions do not depend explicitly on the magnetic moments of the nuclei. Except for the explicit form of the one-electron perturbation operator, the derivation presented in this work is also applicable to other molecular properties for which the basis functions do not depend on the differentiation variable, and for which the dependence of the Hamiltonian is through a one-electron operator only.

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