Search results for "WAVE-FUNCTIONS"
showing 8 items of 8 documents
Computational determination of the dominant triplet population mechanism in photoexcited benzophenone
2014
In benzophenone, intersystem crossing occurs efficiently between the S-1(n pi(star)) state and the T-1 state of dominant n pi(star) character, leading to excited triplet states after photoexcitation. The transition mechanism between S-1(n pi(star)) and T-1 is still a matter of debate, despite several experimental studies. Quantum mechanical calculations have been performed in order to assess the relative efficiencies of previously proposed mechanisms, in particular, the direct S-1 -> T-1 and indirect S-1 -> T-2(pi pi(star)) -> T-1 ones. Multiconfigurational wave function based methods are used to discuss the nature of the relevant states and also to determine minimum energy paths a…
Modelling Photoionisation in Isocytosine: Potential Formation of Longer‐Lived Excited State Cations in its Keto Form
2021
Abstract Studying the effects of UV and VUV radiation on non‐canonical DNA/RNA nucleobases allows us to compare how they release excess energy following absorption with respect to their canonical counterparts. This has attracted much research attention in recent years because of its likely influence on the origin of our genetic lexicon in prebiotic times. Here we present a CASSCF and XMS‐CASPT2 theoretical study of the photoionisation of non‐canonical pyrimidine nucleobase isocytosine in both its keto and enol tautomeric forms. We analyse their lowest energy cationic excited states including 2π+ , 2nO+ and 2nN+ and compare these to the corresponding electronic states in cytosine. Investigat…
Hyperspherical harmonic study of identical-flavor four-quark systems
2006
4 pages.-- ISI Article Identifier: 000248297600103.-- ArXiv pre-print available at: http://arxiv.org/abs/hep-ph/0610287
Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory
2012
We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms and molecules when excited by laser pulses. This computationally feasible scheme is based on a geometrical partitioning that efficiently gives access to photoelectron spectroscopy in time-dependent density-functional calculations. By using a geometrical approach, we provide a simple description of momentum-resolved photoemission including multiphoton effects. The approach is validated by comparison with results in the literature and exact calculations. Furthermore, we present numerical photoelectron angular distributions for randomly oriented nitrogen molecules in a short near-infrared…
Gluon imaging using azimuthal correlations in diffractive scattering at the Electron-Ion Collider
2021
We study coherent diffractive photon and vector meson production in electron-proton and electron-nucleus collisions within the Color Glass Condensate effective field theory. We show that electron-photon and electron-vector meson azimuthal angle correlations are sensitive to non-trivial spatial correlations in the gluon distribution of the target, and perform explicit calculations using spatially dependent McLerran-Venugopalan initial color charge configurations coupled to the numerical solution of small $x$ JIMWLK evolution equations. We compute the cross-section differentially in $Q^2$ and $|t|$ and find sizeable anisotropies in the electron-photon and electron-$\mathrm{J}/��$ azimuthal co…
Levels of self-consistency in the GW approximation
2009
We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further propose a partially self-consistent $GW$ scheme in which we keep the correlation part of the self-energy fixed within the self-consistency cycle. This approximation is compared to the fully self-consistent $GW$ results and to the $G W_0$ and the $G_0W_0$ approximations. Total energies, ionization potentials and two-electron removal energies obtained with our partially self-consistent $GW$ approximation are in excellent agreement with fully self-consistent $…
The importance of kinematic twists and genuine saturation effects in dijet production at the Electron-Ion Collider
2021
We compute the differential yield for quark anti-quark dijet production in high-energy electron-proton and electron-nucleus collisions at small $x$ as a function of the relative momentum $\boldsymbol{P}_\perp$ and momentum imbalance $\boldsymbol{k}_\perp$ of the dijet system for different photon virtualities $Q^2$, and study the elliptic and quadrangular anisotropies in the relative angle between $\boldsymbol{P}_\perp$ and $\boldsymbol{k}_\perp$. We review and extend the analysis in [1], which compared the results of the Color Glass Condensate (CGC) with those obtained using the transverse momentum dependent (TMD) framework. In particular, we include in our comparison the improved TMD (ITMD…
Molecular equilibrium structures from experimental rotational constants and calculated vibration–rotation interaction constants
2002
A detailed study is carried out of the accuracy of molecular equilibrium geometries obtained from least-squares fits involving experimental rotational constants B(0) and sums of ab initio vibration-rotation interaction constants alpha(r)(B). The vibration-rotation interaction constants have been calculated for 18 single-configuration dominated molecules containing hydrogen and first-row atoms at various standard levels of ab initio theory. Comparisons with the experimental data and tests for the internal consistency of the calculations show that the equilibrium structures generated using Hartree-Fock vibration-rotation interaction constants have an accuracy similar to that obtained by a dir…