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Jacek Komasa

Publications and source records attributed to Jacek Komasa.

25 records · Page 2Linked to original sources

Frequency-dependent polarizability of helium including relativistic effects with nuclear recoil terms

Future metrology standards will be partly based on physical quantities computed from first principles rather than measured. In particular, a new pressure standard can be established if the dynamic polarizability of helium can be determined from theory with an uncertainty smaller than 0.2 ppm. We present calculations of the frequency-dependent part of this quantity including relativistic effects with full account of leading nuclear recoil terms and using highly optimized explicitly correlated basis sets. A particular emphasis is put on uncertainty estimates. At the He-Ne laser wavelength of 632.9908 nm, the computed polarizability value of 1.391 811 41 a.u. has uncertainty of 0.1 ppm that is two orders of magnitude smaller than those of the most accurate polarizability measurements. We also obtained an accurate expansion of the helium refractive index in powers of density.

physics.atom-ph↗

The Fundamental Vibration of Molecular Hydrogen

The fundamental ground tone vibration of H2, HD, and D2 is determined to an accuracy of 2 x 10^-4 cm^-1 from Doppler-free laser spectroscopy in the collisionless environment of a molecular beam. This rotationless vibrational splitting is derived from the combination difference between electronic excitation from the X^1Sg+, v=0 and v=1 levels to a common EF^1g+, v=0 level. Agreement within $1σ$ between the experimental result and a full ab initio calculation provides a stringent test of quantum electrodynamics in a chemically-bound system.

physics.atom-ph↗

Testing quantum electrodynamics in the lowest singlet states of beryllium atom

High-precision results are reported for the energy levels of $2{^1S}$ and $2{^1P}$ states of the beryllium atom. Calculations are performed using fully correlated Gaussian basis sets and taking into account the relativistic, quantum electrodynamics (QED), and finite nuclear mass effects. Theoretical predictions for the ionization potential of the beryllium ground state $75\,192.699(7) \icm$ and the $2{^1P} \rightarrow 2{^1S}$ transition energy $42\,565.441(11) \icm$ are compared to the known but less accurate experimental values. The accuracy of the four-electron computations approaches that achieved for the three-electron atoms, which enables determination of the nuclear charge radii and precision tests of QED.

physics.atom-ph↗

Nonadiabatic corrections to rovibrational levels of H$_2$

The leading nonadiabatic corrections to rovibrational levels of a diatomic molecule are expressed in terms of three functions of internuclear distance: corrections to the adiabatic potential, the effective nuclear mass, and the effective moment of inertia. The resulting radial Schrödinger equation for nuclear motion is solved numerically yielding accurate nonadiabatic energies for all rovibrational levels of H$_2$ molecule in excellent agreement with previous calculations by Wolniewicz.

physics.chem-ph↗

Electric dipole rovibrational transitions in HD molecule

The rovibrational electric dipole transitions in the ground electronic state of the HD molecule are studied. A simple, yet rigorous formula is derived for the transition rates in terms of the electric dipole moment function $D(R)$, which is calculated in a wide range of $R$. Our numerical results for transition rates are in moderate agreement with experiments and previous calculations, but are at least an order of magnitude more accurate.

physics.chem-ph↗

Nonadiabatic corrections to the wave function and energy

Nonadiabatic corrections in molecules composed of a few atoms are considered. It is demonstrated that a systematic perturbative expansion around the adiabatic solution is possible, with the expansion parameter being the electron-nucleus mass ratio to the power 3/4. Closed form formulae for the leading corrections to the wave function and to the energy are derived. Their applicability is demonstrated by a comparison of numerical results for the hydrogen molecule with the former nonadiabatic calculations and the experimental values. Good agreement with the recent experiment is achieved for the ground state dissociation energy of both H$_2$ and D$_2$.

physics.chem-ph↗

Ortho-para transition in molecular hydrogen

The radiative ortho-para transition in the molecular hydrogen is studied. This highly forbidden transition is very sensitive to relativistic and subtle nonadiabatic effects. Our result for the transition rate in the ground vibrational level $Γ(J=1\to J=0) = 6.20(62)\cdot 10^{-14} \iyr$ is significantly lower in comparison to all the previous approximate calculations. Experimental detection of such a weak line by observation of, for example, the cold interstellar molecular hydrogen is at present unlikely.

physics.chem-ph↗