Articles you may be interested inIsotope shifts of the three lowest S 1 states of the B + ion calculated with a finite-nuclear-mass approach and with relativistic and quantum electrodynamics corrections J. Chem. Phys. 132, 114109 (2010)

An algorithm for calculating the first-order electronic orbit-orbit magnetic interaction correction for an electronic wave function expanded in terms of all-electron explicitly correlated molecular Gaussian (ECG) functions with shifted centers is derived and implemented. The algorithm is tested in calculations concerning the H 2 molecule. It is also applied in calculations for LiH and H + 3 molecular systems. The implementation completes our work on the leading relativistic correction for ECGs and paves the way for very accurate ECG calculations of ground and excited potential energy surfaces (PESs) of small molecules with two and more nuclei and two and more electrons, such as HeH − , H + 3 , HeH + 2 , and LiH + 2 . The PESs will be used to determine rovibrational spectra of the systems. Published by AIP Publishing. [http://dx

Benchmark variational calculations of the Born–Oppenheimer potential energy curve (PEC) performed with explicitly correlated all-electron Gaussian functions with shifted centers are presented. The PEC energies include the leading relativistic and quantum-electrodynamics corrections and the first-order corrections due to adiabatic effects. The PEC is used to calculate the ro-vibrational spectra for HeH− and its isotopologues. The results show that these systems are marginally stable and have two to four bound vibrational levels and, for each vibrational level, a few bound rotational levels lying below the dissociation threshold. This indicates a possibility of detecting the HeH− anion in the laboratory and, perhaps, even in the interstellar space.