Search results for "DIPOLE"
showing 10 items of 982 documents
Cutoff dependence of the thrust peak position in the dipole shower
2020
We analyse the dependence of the peak position of the thrust distribution on the cutoff value in the Nagy-Soper dipole shower. We compare the outcome of the parton shower simulations to a relation of the dependence from an analytic computation, derived within soft-collinear effective theory. We show that the result of the parton shower simulations and the analytic computation are in good agreement.
Synthesis of C2-Symmetrical Bis-(β-Enamino-Pyran-2,4-dione) Derivative Linked via 1,6-Hexylene Spacer: X-ray Crystal Structures, Hishfeld Studies and…
2021
The synthesis of C2-symmetrical bis(β-enamino-pyran-2,4-dione) derivative 3 connected via 1,6-hexylene linker was reported for the first time. X-ray structures and Hirshfeld studies of the new bis- β-enamino-pyran-2,4-dione derivative 3 along with two structurally related pyran-2,4-dione derivatives 2a,b were discussed. A comparative analysis of the different intermolecular contacts affecting the crystal stability was presented. Generally, the H…H, O…H, and H…C interactions are common in all compounds and are considered the most abundant contacts. In addition, DFT calculations were used to compute the electronic properties as well as the 1H and 13C NMR spectra of the studied systems. All co…
Transition-Dipole Moments for Electronic Excitations in Strong Magnetic Fields Using Equation-of-Motion and Linear Response Coupled-Cluster Theory
2019
An implementation of transition-dipole moments at the equation-of-motion coupled-cluster singles-doubles (EOM-CCSD) and CCSD linear response (LR) levels of theory for the treatment of atoms and molecules in strong magnetic fields is presented. The presence of a finite magnetic field leads, in general, to a complex wave function and a gauge-origin dependence, necessitating a complex computer code together with the use of gauge-including atomic orbitals. As in the field-free case, for EOM-CC, the evaluation of transition-dipole moments consists of setting up the one-electron transition-density matrix (TDM) which is then contracted with dipole-moment integrals. In the case of CC-LR, the evalua…
Tensorial Development of the Rovibronic Hamiltonian and Dipole Moment Operators for XY3Z Molecules with a Degenerate Electronic State. Preliminary Ap…
2009
Abstract We present a development of the Hamiltonian and transition moment operators of XY3Z ( C 3 v ) symmetric tops molecules in a degenerate electronic state with the aid of a tensorial formalism developed in a recent paper [A. El Hilali, V. Boudon, M. Loete, J. Mol. Spectrosc. 239 (2006) 41–50]. Electronic operators are defined from group theory properties. They provide a new approach to build an effective rovibronic Hamiltonian as well as an effective dipole moment operator for rovibronic transition of XY3Z molecules. This model is studied qualitatively thanks to the tensorial algebra properties. Expressions of the matrix elements are derived for these operators. A first simple applica…
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings
2021
We present a derivation and efficient implementation of the formally complete analytic second derivatives for the domain-based local pair natural orbital second order Møller–Plesset perturbation theory (MP2) method, applicable to electric or magnetic field-response properties but not yet to harmonic frequencies. We also discuss the occurrence and avoidance of numerical instability issues related to singular linear equation systems and near linear dependences in the projected atomic orbital domains. A series of benchmark calculations on medium-sized systems is performed to assess the effect of the local approximation on calculated nuclear magnetic resonance shieldings and the static dipole …
Analytic evaluation of first-order properties within the mean-field variant of spin-free exact two-component theory.
2019
We present a scheme for the calculation of energies and analytic energy gradients within spin-free exact two-component (SFX2C) theory in its mean-field variant, which we refer to as SFX2C-mf. In the presented scheme, the Foldy-Wouthuysen transformation is carried out after the spin-free four-component Hartree-Fock treatment such that in electron-correlated calculations only the non-mean-field part of the two-electron interactions is handled in an untransformed manner. The formulation of analytic gradients requires some adjustments in comparison with the nonrelativistic case, i.e., the additional solution of the spin-free Dirac Coulomb coupled-perturbed Hartee-Fock equations together with a …
The Role of the Low-Lying $$n\pi ^*$$ n π ∗ States on the Photophysics of Pyrazine
2016
In this chapter, the theoretical tools introduced in Chaps. 2 and 4 are applied to the study of the non-adiabatic relaxation dynamics of pyrazine after ultraviolet (UV) excitation.
Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools
2018
Using a computational approach combining the Time-Dependent Density Functional Theory (TD-DFT) and the second-order Coupled Cluster (CC2) approaches, we investigate the spectral properties of a large panel of nor-dihydroxanthene (DHX)-hemicyanine fused dyes. First we compare the theoretical and experimental 0-0 energies for a set of 14 known synthetic compounds and show that a remarkable agreement between theory and experiment is obtained when a suitable environmental model is selected. In addition, we obtain vibrationally-resolved spectra for several compounds and theory also accurately reproduces the experimental band shapes. We show that the electronic transitions in nor-DHX-based fluoro…
Algebraic approach to vibrational spectra of tetrahedral molecules. First order infrared intensity model.
1995
International audience; The algebraic approach we have proposed to describe the vibrational stretching modes of polyatomic molecules (Leroy and Michelot, J. Mol. Spectrosc. 151, 71–96 (1992); Can. J. Phys. 72, 274–289 (1994)) is applied to the silane molecule for up to seven quanta. We then suggest a form of the dipole operator adapted to the (n000) local states by combining the strength of group theory method with the necessity of a compact formulation.
Unitary Approach to Vibrational Spectra of Tetrahedral Molecules: Generalized Infrared Intensity Model.
1997
International audience; In this paper we further extend a previous formalism, the construction of a dipole function adapted to tetrahedral molecules. The extension is based on an algebraic construction of symmetrized tensor operators through unitary algebra and point group symmetry. We prove that this generalization allows us to find the particular formalism that has been established and satisfactorily tested in a previous paper (C. Leroy et al., J. Mol. Spectrosc. 175, 289–295 (1996)).