Abstract: We report on elastic and electronically inelastic integral and differential cross sections as well as ionization and total cross sections for electron collisions with the pyrazine molecule. The Schwinger multichannel method is applied in calculations carried out according to the minimal orbital basis for single configuration interactions strategy from the 1-channel up to 139-channels close-coupling level of approximation. With […]
Abstract: Computational quantum chemistry has become a powerful tool with a wide range of possibilities to solve chemical-physical problems. As a result of this, the interest in the applications of computational quantum chemistry has expanded considerably, and has opened up novel research opportunities. In particular, those related to the characterization of heavy-atoms complexes, as most electronic structure calculations for such systems struggle with the problem posed by the large number of […]
Abstract: Interactions between molecular hydrogen and ions are of interest in cluster science, astrochemistry and hydrogen storage. In dynamical simulations, H-2 molecules are usually modelled as point particles, an approximation that can fail for anisotropic interactions. Here, we apply an adiabatic separation of the H-2 rotational motion to build effective pseudoatom-ion potentials and in turn study the properties of (H-2)(n)Na+/Cl- clusters. These interaction potentials are based on high-level ab initio […]
Abstract: We demonstrate a transmon-qubit readout based on the nonlinear response to a drive of polaritonic meters in situ coupled to the qubit. Inside a three-dimensional readout cavity, we place a transmon molecule consisting of a transmon qubit and an ancilla mode interacting via nonperturbative cross-Kerr-coupling. The cavity couples strongly only to the ancilla mode, leading to hybridized […]
Abstract: Pure rotational transitions of methacrolein oxide (MACRO) were observed by Fourier-transform microwave spectroscopy. Among the four low-lying conformers existing within an energy window of 3 kcal/mol, only the lowest-energy conformer, the anti-trans conformer, was detected in a discharged jet of a 1,3-diiode-2-methylprop-1-ene and O-2 mixture diluted in Ar. Nineteen pure rotational transitions, in the frequency range from 10 to 25 GHz, most of them showing A/E splitting […]
Abstract: A water molecule confined inside the C-70 fullerene was quantum-mechanically described using a computational approach within the MCTDH framework. Such procedure involves the development of a full-dimensional coupled hamiltonian, with an exact kinetic energy operator, including all rotational, translational and vibrational degrees of freedom of the endofullerene system. In turn, through an effective pairwise potential model, the ground and rotationally excited states of the encapsulated H2O inside the C-70 cage were calculated, and traced back to […]
Abstract: We present a detailed theoretical study of the molecular oxygen trimer where the potential energy surfaces of the seven multiplet states have been calculated by means of a pair approximation with very accurate dimer ab initio potentials. In order to obtain all the states a matrix representation of the potential using the uncoupled spin representation has been applied. The S = 0 and S = 1 states are nearly degenerate and low-lying […]
Abstract: Combinatorial optimization problems are ubiquitous in industry. In addition to finding a solution with minimum cost, problems of high relevance involve a number of constraints that the solution must satisfy. Variational quantum algorithms (VQAs) have emerged as promising candidates for solving these problems in the noisy intermediate-scale quantum stage. However, the constraints are often complex enough to make their efficient […]
Abstract: Multiply charged superfluid helium nanodroplets are utilized to facilitate the growth of cationic copper clusters (Cun+, where n = 1-8) that are subsequently solvated with up to 50 H2 molecules. Production of both pristine and protonated cationic Cu clusters are detected mass spectrometrically. A joint effort between experiment and theory allows us to understand the nature of the […]
Abstract: Massive stars can determine the evolution of molecular clouds by eroding and photo-evaporating their surfaces with strong ultraviolet (UV) radiation fields. Moreover, UV radiation is relevant in setting the thermal gas pressure in star-forming clouds, whose influence can extend across various spatial scales, from the rims of […]
Abstract: Aims. We investigate the outcome of an electrical discharge of naphthalene and search for the resulting products in the Taurus Molecular Cloud (TMC-1).Methods. Using chirped pulse Fourier transform microwave spectroscopy paired with an electric discharge source, we investigated products resulting from the naphthalene discharge. Quantum chemical calculations were used to help assign species and investigate potential reaction pathways relevant to the interstellar medium. These products were searched for in […]
Abstract: Variational algorithms have received significant attention in recent years due to their potential to solve practical problems using noisy intermediate-scale quantum (NISQ) devices. A fundamental step of these algorithms is the evaluation of the expected value of Hamiltonians, and hence efficient schemes to perform this task are required. The standard approach employs local measurements of Pauli operators and requires a large number of circuits. An alternative is to use […]
Abstract: The norbornadiene (NBD) molecule, C7H8, owes its fame to its remarkable photoswitching properties that are promising for molecular solar-thermal energy storage systems. Besides this photochemical interest, NBD is a rather unreactive species within astrophysical conditions and it should exhibit high photostability, properties that might also position this molecule as an important constituent of the interstellar medium (ISM)-especially in environments that are well shielded from short-wavelength radiation, such […]
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