Publications (40)
Molecular properties from the explicitly connected expressions of the response functions within the coupled-cluster theory
Aleksandra M. Tucholska, Robert Moszynski
We review the methods based on expectation value coupled cluster formalism - a common framework for the derivation of properties: the ground-state average value of an observable, c…
Spin-orbit coupling matrix elements from the explicitly connected expressions of the response functions within the coupled-cluster theory
Aleksandra Maria Tucholska, MichaÅ Lesiuk, Robert Moszynski
In this work we present a coupled cluster based approach to the computation of the spin orbit coupling matrix elements. The working expressions are derived from the quadratic respo…
Imaging the Renner-Teller effect using laser-induced electron diffraction
Kasra Amini, Michele Sclafani, Tobias Steinle +18
Structural information on electronically excited neutral molecules can be indirectly retrieved, largely through pump-probe and rotational spectroscopy measurements with the aid of…
Combining Slater-type orbitals and effective core potentials
Michal Lesiuk, Aleksandra M. Tucholska, Robert Moszynski
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is bas…
Calculation of Araki-Sucher correction for many-electron systems
Justyna G. Balcerzak, MichaÅ Lesiuk, Robert Moszynski
In this paper we consider the evaluation of the Araki-Sucher correction for arbitrary many-electron atomic and molecular systems. This contribution appears in the leading order qua…
Imaging an isolated water molecule using a single electron wave packet
Xinyao Liu, Kasra Amini, Tobias Steinle +12
Observing changes in molecular structure requires atomic-scale à ngstrom and femtosecond spatio-temporal resolution. We use the Fourier transform (FT) variant of laser-induced elec…
Controlling magnetic Feshbach resonances in polar open-shell molecules with non-resonant light
MichaŠTomza, Rosario González-Férez, Christiane P. Koch +1
Magnetically tunable Feshbach resonances for polar paramagnetic ground-state diatomics are too narrow to allow for magnetoassociation starting from trapped, ultracold atoms. We sho…
Optimized production of ultracold ground-state molecules: Stabilization employing potentials with ion-pair character and strong spin-orbit coupling
MichaÅ Tomza, Michael H. Goerz, Monika MusiaÅ +2
We discuss the production of ultracold molecules in their electronic ground state by photoassociation employing electronically excited states with ion-pair character and strong spi…
Rovibrational dynamics of the strontium molecule in the A^1Σ_u^+, c^3Π_u, and a^3Σ_u^+ manifold from state-of-the-art ab initio calculations
Wojciech Skomorowski, Filip Pawlowski, Christiane P. Koch +1
State-of-the-art ab initio techniques have been applied to compute the potential energy curves for the electronic states in the A^1Σ_u^+, c^3Î _u, and a^3Σ_u^+ manifold of the st…
Calculation of two-centre two-electron integrals over Slater-type orbitals revisited. III. Case study of the beryllium dimer
MichaÅ Lesiuk, MichaÅ Przybytek, Monika MusiaÅ +2
In this paper we present results of ab-initio calculations for the beryllium dimer with basis set of Slater-type orbitals (STOs). Nonrelativistic interaction energy of the system i…
Formation of deeply bound ultracold Sr_2 molecules by photoassociation near the ^1S + ^3P_1 intercombination line
Wojciech Skomorowski, Robert Moszynski, Christiane P. Koch
We predict feasibility of the photoassociative formation of Sr_2 molecules in arbitrary vibrational levels of the electronic ground state based on state-of-the-art ab initio calcul…
Cold interactions between an Yb ion and a Li atom: Prospects for sympathetic cooling, radiative association, and Feshbach resonances
MichaÅ Tomza, Christiane P. Koch, Robert Moszynski
The electronic structure of the (LiYb) molecular ion is investigated with two variants of the coupled cluster method restricted to single, double, and noniterative or linear tr…
Interatomic potentials, electric properties, and spectroscopy of the ground and excited states of the Rb_2 molecule: Ab initio calculations and effect of a non-resonant field
MichaÅ Tomza, Wojciech Skomorowski, Monika MusiaÅ +3
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure i…
Prospects for sympathetic cooling of molecules in electrostatic, ac and microwave traps
S. K. Tokunaga, Wojciech Skomorowski, Piotr S. Żuchowski +4
We consider how trapped molecules can be sympathetically cooled by ultracold atoms. As a prototypical system, we study LiH molecules co-trapped with ultracold Li atoms. We calculat…
Engineering an all-optical route to ultracold molecules in their vibronic ground state
Christiane P. Koch, Robert Moszynski
We propose an improved photoassociation scheme to produce ultracold molecules in their vibronic ground state for the generic case where non-adiabatic effects facilitating transfer…
Calculation of two-centre two-electron integrals over Slater-type orbitals revisited. I. Coulomb and hybrid integrals
MichaÅ Lesiuk, Robert Moszynski
In this paper, which constitutes the first part of the series, we consider calculation of two-centre Coulomb and hybrid integrals over Slater-type orbitals (STOs). General formulae…
F-12 density matrices and cumulants from the explicitly connected coupled-cluster theory
Aleksandra M. Tucholska, Marcin Modrzejewski, Robert Moszynski
We present the expansion to the expectation value coupled cluster theory (XCC) to the wavefunctions that include the inter electronic distances explicitly. We have extende…
Optical Kerr and Cotton-Mouton effects in atomic gases: a quantum-statistical study
Wojciech Skomorowski, Robert Moszynski
Theory of the birefringence of the refractive index in atomic diamagnetic dilute gases in the presence of static electric (optical Kerr effect) and magnetic (Cotton-Mouton effect)…
Calculation of two-centre two-electron integrals over Slater-type orbitals revisited. II. Neumann expansion of the exchange integrals
MichaÅ Lesiuk, Robert Moszynski
In this paper we consider calculation of two-centre exchange integrals over Slater-type orbitals (STOs). We apply the Neumann expansion of the Coulomb interaction potential and con…
Formation of ultracold SrYb molecules in an optical lattice by photoassociation spectroscopy: theoretical prospects
Michal Tomza, Filip Pawlowski, Malgorzata Jeziorska +2
State-of-the-art {\em ab initio} techniques have been applied to compute the potential energy curves for the SrYb molecule in the Born-Oppenheimer approximation for the ground stat…
Creation and precise spectroscopy of Sr halo molecules
Brandon Iritani, Jingjing Huang, Wenwei Xu +3
We report on the creation of Sr molecules in the halo state and neighboring weakly bound states. Efficient molecule production via one-photon photoassociation relies on…
Analytical two-center integrals over Slater geminal functions
MichaÅ Lesiuk, Robert Moszynski
We present analytical formulas for the calculation of the two-center two-electron integrals in the basis of Slater geminals and products of Slater orbitals. Our derivation starts w…
Theoretical description of the ionization processes with a discrete basis set representation of the electronic continuum
Mateusz S. SzczygieÅ, MichaÅ Lesiuk, Robert Moszynski
In this work we present a new method of approximating the continuum wavefunctions with a discrete basis set. This method aims to be at least compatible with other well known method…
Transition moments between excited electronic states from the Hermitian formulation of the coupled cluster quadratic response function
Aleksandra Tucholska, Michal Lesiuk, Robert Moszynski
We introduce a new method for the computation of the transition moments between the excited electronic states based on the expectation value formalism of the coupled cluster theory…
Weak intermolecular interactions in gas-phase NMR
Piotr Garbacz, Konrad Piszczatowski, Karol Jackowski +2
Gas-phase NMR spectra demonstrating the effect of weak intermolecular forces on the NMR shielding constants of the interacting species are reported. We analyse the interaction of t…
Femtosecond two-photon photoassociation of hot magnesium atoms: A quantum dynamical study using thermal random phase wavefunctions
Saieswari Amaran, Ronnie Kosloff, MichaÅ Tomza +9
Two-photon photoassociation of hot magnesium atoms by femtosecond laser pulses, creating electronically excited magnesium dimer molecules, is studied from first principles, combini…
Calculation of the molecular integrals with the range-separated correlation factor
MichaÅ Silkowski, MichaÅ Lesiuk, Robert Moszynski
Explicitly correlated quantum chemical calculations require calculations of five types of molecular integrals beyond the standard electron repulsion integrals. We present a novel s…
Generating Molecular Rovibrational Coherence by Two-Photon Femtosecond Photoassociation of Thermally Hot Atoms
Leonid Rybak, Saieswari Amaran, Liat Levin +5
The formation of diatomic molecules with rotational and vibrational coherence is demonstrated experimentally in free-to-bound two-photon femtosecond photoassociation of hot atoms.…
Ab initio potential energy curve for the ground state of beryllium dimer
MichaÅ Lesiuk, MichaÅ Przybytek, Justyna G. Balcerzak +2
This work concerns \emph{ab initio} calculations of the complete potential energy curve and spectroscopic constants for the ground state of the beryllium dimer, Be.…
Transition properties from the Hermitian formulation of the coupled cluster polarization propagator
Aleksandra M. Tucholska, Marcin Modrzejewski, Robert Moszynski
Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. Å»uch…
Rovibrational interactions in linear triatomic molecules: a theoretical study in curvilinear vibrational coordinates
Leonid Shirkov, Tatiana Korona, Robert Moszynski
A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear motions in several linear triato…
Crossover between few and many fermions in a harmonic trap
Tomasz Grining, MichaÅ Tomza, MichaÅ Lesiuk +5
The properties of a balanced two-component Fermi gas in a one-dimensional harmonic trap are studied by means of the coupled cluster method. For few fermions we recover the results…
Potential energy curve for the state of lithium dimer with Slater-type orbitals
MichaÅ Lesiuk, Monika MusiaÅ, Robert Moszynski
We report state-of-the-art ab initio calculations of the potential energy curve for the state of the lithium dimer conducted to achieve spectroscopic accuracy (1cm$^…
On the large interelectronic distance behavior of the correlation factor for explicitly correlated wave functions
MichaÅ Lesiuk, BogumiÅ Jeziorski, Robert Moszynski
In currently most popular explicitly correlated electronic structure theories the dependence of the wave function on the interelectronic distance rij is built via the correlation f…
Many interacting fermions in a one-dimensional harmonic trap: a quantum-chemical treatment
Tomasz Grining, MichaÅ Tomza, MichaÅ Lesiuk +5
We employ \textit{ab initio} methods of quantum chemistry to investigate spin-1/2 fermions interacting via a two-body contact potential in a one-dimensional harmonic trap. The conv…
Long-range interactions between an atom in its ground S state and an open-shell linear molecule
Wojciech Skomorowski, Robert Moszynski
Theory of long-range interactions between an atom in its ground S state and a linear molecule in a degenerate state with a non-zero projection of the electronic orbital angular mom…
Chemical reactions of ultracold alkali-metal dimers in the lowest-energy state
MichaÅ Tomza, Kirk W. Madison, Robert Moszynski +1
We show that the interaction of polar alkali dimers in the quintet spin state leads to the formation of a deeply bound reaction complex. The reaction complex can decompose adiabati…
Sympathetic cooling of the Ba ion by collisions with ultracold Rb atoms: theoretical prospects
MichaÅ Krych, Wojciech Skomorowski, Filip PawÅowski +2
State-of-the-art {\em ab initio} techniques have been applied to compute the potential energy curves of the (BaRb) molecular ion in the Born-Oppenheimer approximation. The long…
Laser-induced electron diffraction of the ultrafast umbrella motion in ammonia
Blanca Belsa, Kasra Amini, Xinyao Liu +11
Visualizing molecular transformations in real-time requires a structural retrieval method with à ngström spatial and femtosecond temporal atomic resolution. Imaging of hydrogen-co…
Cold collisions of an open-shell S-state atom with a ^2Pi molecule: N(^4S) colliding with OH in a magnetic field
Wojciech Skomorowski, Maykel Leonardo Gonzalez-Martinez, Robert Moszynski +1
We present quantum-theoretical studies of collisions between an open-shell S-state atom and a ^2Pi-state molecule in the presence of a magnetic field. We analyze the collisional Ha…