State- and Property-Specific Quantum Chemistry and Physics II
Theory and Calculation of Spectra and Dynamics. Field-Free and Field-Induced Nonstationary States
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Beschreibung
This book, the second volume of a two-part monograph, consists mainly of State- and Property-Specific Approach (SPSA) formulations for the efficient calculation of properties and of phenomena in N-electron atoms and molecules. Its bulk deals with nonperturbative solutions of the many-electron, time-independent, or time-dependent Schrӧdinger equations using Hermitian or non-Hermitian (complex energy) constructions that account consistently for the contribution of both the discrete and the multichannel continuous spectra. It covers a wide range of applications, including the prediction of spectra and properties of excited discrete and resonance (autoionizing, autodissociating) states, the construction of diabatic molecular states and their use in real systems for solving problems of reaction and of molecular bonding, multiphoton ionization and dissociation (including tunneling), field-induced partial and total energy shifts and decay rates, properties of negative ions in ground or excited open-shell states, ultrafast electron dynamics and electron rearrangements on femtosecond and attosecond timescales, and other topics.
This book, the second volume of a two-part monograph, consists mainly of State- and Property-Specific Approach (SPSA) formulations for the efficient calculation of properties and of phenomena in N-electron atoms and molecules. Its bulk deals with nonperturbative solutions of the many-electron, time-independent or time-dependent Schrӧdinger equations using Hermitian or non-Hermitian (complex energy) constructions that account consistently for the contribution of both the discrete and the multichannel continuous spectra. It covers a wide range of applications, including the prediction of spectra and properties of excited discrete and resonance (autoionizing, autodissociating) states, the construction of diabatic molecular states and their use in real systems for solving problems of reaction and of molecular bonding, multiphoton ionization and dissociation (including tunneling), field-induced partial and total energy shifts and decay rates, properties of negative ions in ground or excited open-shell states, ultrafast electron dynamics and electron rearrangements on femtosecond and attosecond timescales, and other topics.
Calculation of properties/phenomena involving excited discrete or unstable states and comparison with experiments Practicable K-matrix/CI theory unifying the prediction of properties of discrete and of continuous spectra Hermitian and non-Hermitian constructions and solutions of time-independent and time-dependent many-electron problems
Autor*in
Cleanthes A. Nicolaides
Themen in »State- and Property-Specific Quantum Chemistry and Physics II«
SPSA formulations and applications unified K-matrix/CI theory diabatic states multiply excited states field-free decaying states field-induced resonance states complex eigenvalue Schrӧdinger equation negative ions time-dependent Schrӧdinger equation time-resolved processes of electronic rearrangements theoretical and experimental results