Journal ArticleDOI
Ab initio investigations on the photophysics of indole
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TLDR
In this article, the potential energy profile of the lowest π σ ∗ excited singlet state is found to be essentially repulsive, crossing the potential-energy functions of the 1 L b and 1 L a excited states of ππ ∗ character as well as those of the ground state.About:
This article is published in Chemical Physics Letters.The article was published on 1999-12-24. It has received 223 citations till now. The article focuses on the topics: Excited state & Ab initio.read more
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Ultrafast Excited-State Dynamics in Nucleic Acids
TL;DR: The nature and dynamics of the singlet excited electronic states created in nucleic acids and their constituents by UV light are reviewed, finding that these states are highly stable to photochemical decay, perhaps as a result of selection pressure during a long period of molecular evolution.
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Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1πσ* states: A new paradigm for nonradiative decay in aromatic biomolecules
TL;DR: In this article, the authors combined results of ab initio electronic-structure calculations and spectroscopic investigations of jet-cooled molecules and clusters provide strong evidence of a surprisingly simple and general mechanistic picture of the nonradiative decay of biomolecules such as nucleic bases and aromatic amino acids.
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Femtosecond time-resolved photoelectron spectroscopy.
TL;DR: Femtosecond time-resolved or wave packet methods offer a view complementary to the usual spectroscopic approach and often yield a physically intuitive picture in discerning underlying dynamics.
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Site-specific solvation of the photoexcited protochlorophyllide a in methanol: formation of the hydrogen-bonded intermediate state induced by hydrogen-bond strengthening.
Guangjiu Zhao,Ke-Li Han +1 more
TL;DR: It is theoretically confirmed that the intermolecular coordination and hydrogen bonds between Pchlide a and methanol molecules can be strengthened in the electronically excited state of PchLide a.
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The red‐edge effects: 30 years of exploration
TL;DR: Red-edge effects were discovered for electron-transfer and proton-transfer reactions if they depended on the dynamics of the environment and stimulated the emergence and development of cryogenic energy-selective and single-molecular techniques that became valuable tools in their own right in chemistry and biophysics research.
References
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Journal ArticleDOI
Second-order perturbation theory with a CASSCF reference function
TL;DR: In this article, the second-order perturbation theory based on a CASSCF reference state is derived and implemented, where the first-order wave function includes the full space of interacting states and the zeroth-order Hamiltonian reduces to the MOller-Plesset Hamiltonian for a closed shell reference state.
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Toward a systematic molecular orbital theory for excited states
TL;DR: In this article, the activation energy of the A1C02 reaction is 2.5 and 3.9 kcal/mol, respectively, while the experimentally estimated heat of reaction is about 5 kcal/molecular.
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Toward Understanding Tryptophan Fluorescence in Proteins
Yu Chen,Mary D. Barkley +1 more
TL;DR: These studies provide a framework for deriving detailed structural and dynamical information from tryptophan fluorescence intensity and lifetime data in peptides and proteins.
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The CASSCF state interaction method
Per-Åke Malmqvist,Björn O. Roos +1 more
TL;DR: In this article, the matrix elements of one-and two-electron operators for CASSCF wavefunctions employing individually optimized orbitals are computed using the Hamiltonian secular problem.