Time-dependent quantum wave-packet description of the 1pi sigma* photochemistry of phenol.
about
Fitting coupled potential energy surfaces for large systems: method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data.On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociConstructing diabatic representations using adiabatic and approximate diabatic data--Coping with diabolical singularities.Space-time contours to treat intense field-dressed molecular states.Hydrogen bond dynamics in the excited states: photodissociation of phenol in clusters.Competing 1πσ* mediated dynamics in mequinol: O-H versus O-CH3 photodissociation pathways.Manipulating dynamics with chemical structure: probing vibrationally-enhanced tunnelling in photoexcited catechol.On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.Hydrogen bond induced HF elimination from photoionized fluorophenol dimers in the gas phase.Exploring nuclear motion through conical intersections in the UV photodissociation of phenols and thiophenolPi sigma* excited states in molecular photochemistry.Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole.An improved quasi-diabatic representation of the 1, 2, 3(1)A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates.A 'bottom up', ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs.Conical intersections involving the dissociative 1pisigma* state in 9H-adenine: a quantum chemical ab initio study.Tunnelling under a conical intersection: application to the product vibrational state distributions in the UV photodissociation of phenols.Dynamical insights into (1)pi sigma(*) state mediated photodissociation of aniline.Time-dependent quantum wave-packet description of H and D atom tunneling in N-H and N-D photodissociation of methylamine and methylamine-d2.A multi-sheeted three-dimensional potential-energy surface for the H-atom photodissociation of phenol.Ab initio characterization of the conical intersections involved in the photochemistry of phenol.Dynamics at conical intersections: the influence of O-H stretching vibrations on the photodissociation of phenol.Relevance of electron-driven proton-transfer processes for the photostability of proteins.Photochemistry of 1- and 2-Naphthols and Their Water Clusters: The Role of 1 ππ*(La ) Mediated Hydrogen Transfer to Carbon Atoms.Accuracy of trajectory surface-hopping methods: Test for a two-dimensional model of the photodissociation of phenol.New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations.Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole.Conformer specific nonadiabatic reaction dynamics in the photodissociation of partially deuterated thioanisoles (C6H5S-CH2D and C6H5S-CHD2).A three-state model for the photo-Fries rearrangement.Photodissociation dynamics of the pyridinyl radical: Time-dependent quantum wave-packet calculations.Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems.Simulation of femtosecond two-dimensional electronic spectra of conical intersections.Electronically excited states and photochemical reaction mechanisms of β-glucose.Combined experimental-theoretical study of the lower excited singlet states of paravinyl phenol, an analog of the paracoumaric acid chromophore.Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging.Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method.Factors Affecting the Branching Ratio of Photodissociation: Thiophenol Studied through Quantum Wavepacket Dynamics.Non-radiative deactivation in phenol-pyridine complex: theoretical study.Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol
P2860
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P2860
Time-dependent quantum wave-packet description of the 1pi sigma* photochemistry of phenol.
description
2005 nî lūn-bûn
@nan
2005 թուականի Յունիսին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի հունիսին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Time-dependent quantum wave-pa ...... gma* photochemistry of phenol.
@ast
Time-dependent quantum wave-pa ...... gma* photochemistry of phenol.
@en
type
label
Time-dependent quantum wave-pa ...... gma* photochemistry of phenol.
@ast
Time-dependent quantum wave-pa ...... gma* photochemistry of phenol.
@en
prefLabel
Time-dependent quantum wave-pa ...... gma* photochemistry of phenol.
@ast
Time-dependent quantum wave-pa ...... gma* photochemistry of phenol.
@en
P2093
P2860
P356
P1476
Time-dependent quantum wave-pa ...... gma* photochemistry of phenol.
@en
P2093
Andrzej L Sobolewski
Susanta Mahapatra
Wolfgang Domcke
Zhenggang Lan
P2860
P304
P356
10.1063/1.1906218
P407
P577
2005-06-01T00:00:00Z