How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: A simple generalization of ground-state Kubo theory

2014 ◽  
Vol 141 (1) ◽  
pp. 014107 ◽  
Author(s):  
Andrew S. Petit ◽  
Joseph E. Subotnik
Keyword(s):  
Absorption Spectra ◽  
Ground State ◽  
Linear Absorption ◽  
Surface Hopping ◽  
Simple Generalization

OPTICAL ABSORPTION SPECTRA OF ARSENIC AND PHOSPHORUS IN SILICON

1962 ◽  
Vol 40 (10) ◽  
pp. 1480-1489 ◽  
Author(s):  
J. W. Bichard ◽  
J. C. Giles
Keyword(s):  
Optical Absorption ◽  
Absorption Spectra ◽  
Excited States ◽  
Ground State ◽  
Absorption Lines ◽  
Full Width ◽  
Optical Absorption Spectra ◽  
Phosphorus Impurity ◽  
Line Widths ◽  
Phosphorus In Silicon

The optical absorption spectra of arsenic and phosphorus donor impurities in silicon have been studied under conditions of improved resolution. Absorption lines due to transitions from the impurity ground state to the excited states 2p0, 2p±, 3p0, 3p±, 4p0, 4 p±, and 5p0, and 5p± have been observed at 4.2° K. The relative intensities of some of these absorption lines are compared with existing experimental and theoretical estimates. The contribution of instrumental broadening to the observed line widths is assessed and natural line widths are estimated. The estimates indicate values for the natural line widths which are much less than those previously reported. For phosphorus impurity, the natural line widths are estimated to be less than 0.08 × 10−3 electron volts full width at half-maximum. The possibility of concentration broadening is discussed in connection with the arsenic data.

Two-photon absorption spectra of a near-infrared 2-azaazulene polymethine dye: solvation and ground-state symmetry breaking

2013 ◽  
Vol 15 (20) ◽  
pp. 7666 ◽  
Author(s):  
Honghua Hu ◽  
Olga V. Przhonska ◽  
Francesca Terenziani ◽  
Anna Painelli ◽  
Dmitry Fishman ◽  
...  
Keyword(s):  
Symmetry Breaking ◽  
Absorption Spectra ◽  
Ground State ◽  
Near Infrared ◽  
Photon Absorption ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Polymethine Dye

scholarly journals Insights into the deactivation of 5-bromouracil after ultraviolet excitation

2017 ◽  
Vol 375 (2092) ◽  
pp. 20160202 ◽  
Author(s):  
Francesca Peccati ◽  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Surface Hopping ◽  
Ultraviolet Excitation ◽  
Quantum Chemistry Calculations ◽  
Electronic Structure Methods ◽  
Dna Strands ◽  
Potential Applications ◽  
Adiabatic Dynamics ◽  
Dynamics Simulations

5-Bromouracil is a nucleobase analogue that can replace thymine in DNA strands and acts as a strong radiosensitizer, with potential applications in molecular biology and cancer therapy. Here, the deactivation of 5-bromouracil after ultraviolet irradiation is investigated in the singlet and triplet manifold by accurate quantum chemistry calculations and non-adiabatic dynamics simulations. It is found that, after irradiation to the bright ππ * state, three main relaxation pathways are, in principle, possible: relaxation back to the ground state, intersystem crossing (ISC) and C–Br photodissociation. Based on accurate MS-CASPT2 optimizations, we propose that ground-state relaxation should be the predominant deactivation pathway in the gas phase. We then employ different electronic structure methods to assess their suitability to carry out excited-state dynamics simulations. MRCIS (multi-reference configuration interaction including single excitations) was used in surface hopping simulations to compute the ultrafast ISC dynamics, which mostly involves the 1 n O π * and 3 ππ * states. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.

scholarly journals Linear absorption spectra of solvated thiouracils resolved at the hybrid RASPT2/MM level

2018 ◽  
Vol 515 ◽  
pp. 643-653 ◽  
Author(s):  
Artur Nenov ◽  
Irene Conti ◽  
Rocio Borrego-Varillas ◽  
Giulio Cerullo ◽  
Marco Garavelli
Keyword(s):  
Absorption Spectra ◽  
Linear Absorption

An Introduction to Time-Resolved Pump/Probe Spectroscopy

1985 ◽  
Vol 39 (3) ◽  
pp. 444-451 ◽  
Author(s):  
F. E. Lytle ◽  
R. M. Parrish ◽  
W. T. Barnes
Keyword(s):  
Absorption Spectra ◽  
Ground State ◽  
Fluorescence Spectra ◽  
Excited State Absorption ◽  
Time Dependent ◽  
Triplet Excited State ◽  
Ground State Absorption ◽  
Time Resolved ◽  
Pump Probe ◽  
Probe Spectroscopy

The construction and operating principles of a two-color pump/probe spectrometer are described. This instrument is capable of obtaining ground-state absorption spectra, both singlet-singlet and triplet-triplet excited-state absorption spectra, photoproduct spectra, and stimulated fluorescence spectra. In addition, time-dependent measurements can be made with an impulse response of 250 ps and a free temporal range of 13 ns.

scholarly journals LARGE-SCALE FIRST PRINCIPLES CONFIGURATION INTERACTION CALCULATIONS OF OPTICAL ABSORPTION IN BORON CLUSTERS

Nano LIFE ◽  
2012 ◽  
Vol 02 (02) ◽  
pp. 1240004 ◽  
Author(s):  
RAVINDRA SHINDE ◽  
ALOK SHUKLA
Keyword(s):  
Optical Absorption ◽  
Absorption Spectra ◽  
Excited States ◽  
Configuration Interaction ◽  
Large Scale ◽  
Body Wave ◽  
Basis Sets ◽  
Linear Absorption ◽  
Transition Dipole ◽  
Boron Clusters

We have performed systematic large-scale all-electron correlated calculations on boron clusters B n(n = 2 - 5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their geometries were optimized at the coupled-cluster singles doubles (CCSD) level of theory. Using the optimized ground-state geometries, the excited states of different clusters were computed using the multi-reference singles-doubles configuration–interaction (MRSDCI) approach, which includes electron correlation effects at a sophisticated level. These CI wave functions were used to compute the transition dipole matrix elements connecting the ground and various excited states of different clusters, eventually leading to their linear absorption spectra. The convergence of our results with respect to the basis sets, and the size of the CI expansion were carefully examined. The contribution of configurations to many body wave-function of various excited states suggests that the excitations involved are collective, plasmonic type.

Spectra of the 1:1 and 3:1 solid complexes of coronene-TCNQ

1977 ◽  
Vol 55 (21) ◽  
pp. 3712-3716 ◽  
Author(s):  
Kim Doan Truong ◽  
André D. Bandrauk
Keyword(s):  
Charge Transfer ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Ground State ◽  
Electronic Absorption Spectra ◽  
Charge Transfer Band ◽  
Out Of Plane ◽  
The Individual ◽  
A Charge ◽  
Solid Complexes

Two new solid TCNQ complexes have been isolated, coronene–TCNQ 1:1 and 3:1. The infrared and electronic absorption spectra are presented for the two different stoichiometries. From these spectra we infer that the complexes are covalent in the ground state with a charge transfer band appearing at 730 nm. The out of plane vibrations of the individual molecules are noticeably perturbed upon complexation.

Synthesis and Characterization of Novel Platinum Acetylide Oligomers

2003 ◽  
Vol 771 ◽  
Author(s):  
Thomas M. Cooper ◽  
Benjamin C. Hall ◽  
Daniel G. McLean ◽  
Joy E. Rogers ◽  
Aaron R. Burke ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Ground State ◽  
Near Infrared ◽  
Flash Photolysis ◽  
Laser Flash Photolysis ◽  
Laser Flash ◽  
Structure Property ◽  
Ground State Absorption ◽  
Excitation Spectra ◽  
C Nmr

AbstractAs part of an effort to develop a spectroscopic structure-property relationship in platinum acetylide oligomers, we have prepared a series of bidentate Pt(PBu3)2L2 compounds. The ligand was the series o-syd-C6H4-CΞC-(C6H4-CΞC)n-H, n = 0,1,2. The terminal oligomer unit consisted of a sydnone group ortho to the acetylene carbon. The compounds were characterized by various methods, including 13C-NMR, ground state absorption, fluorescence, phosphorescence and laser flash photolysis. The acetylenic 13C-NMR resonances showed sydnone influences that decreased with increasing number of monomer units. The ground state absorption spectra were slightly red shifted from those of the baseline oligomers not having a sydnone group. The low temperature emission and excitation spectra showed complex dependence on excitation and emission wavelengths, suggesting the chromphores resided in a distribution of solvent environments and conformations. Finally, broad triplet state absorption spectra were observed, with absorption throughout the visible and near infrared regions.

CORE-HOLE EFFECT IN THE Ce L3 X-RAY ABSORPTION SPECTRA OF CeO2 AND CeFe2: NEW EXAMINATION BY USING RESONANT X-RAY EMISSION SPECTROSCOPY

2013 ◽  
Vol 27 (16) ◽  
pp. 1330012 ◽  
Author(s):  
A. KOTANI
Keyword(s):  
Absorption Spectra ◽  
Ground State ◽  
Theoretical Calculations ◽  
Emission Spectra ◽  
Core Hole ◽  
Final State ◽  
X Ray ◽  
The Core ◽  
X Ray Absorption ◽  
Hole Effect

We consider two different resonant X-ray emission spectra for Ce compounds: Ce 3d to 2p X-ray emission (denoted by 3d-RXES) and valence to 2p X-ray emission (v-RXES), both of which follow the Ce 2p to 5d resonant excitation. We propose that the comparison of the 3d- and v-RXES spectra is a new powerful method of directly detecting the core-hole effect in the final state of Ce L 3 X-ray absorption spectra (XAS). We applied this method to recent experimental RXES spectra for CeO 2 and CeFe 2, and showed unambiguously that the core-hole effect should be essential in the XAS of both materials. This result is confirmed by theoretical calculations, which reproduce well the experimental RXES and XAS spectra. We conclude that the ground state of CeO 2 is in the mixed state of 4f0 and [Formula: see text] configurations, where [Formula: see text] is a ligand hole, instead of a pure 4f0 configuration which was proposed recently by first-principles energy band calculations. Also, we conclude that the double peaks observed in L 3 XAS of CeFe 2 are caused by the 4f0 and 4f1 configurations, which are mixed in the ground state but separated in energy by the large core-hole potential in the final state of XAS.

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