A beam of diatomic molecules scattered off a standing wave laser mode splits according to the rovibrational quantum state of the molecules. Our numerical calculation shows that single state resolution can be achieved by properly tuned, monochromatic light. The proposed scheme allows for selecting non-vibrating and non-rotating molecules from a thermal beam, implementing a laser Maxwell’s demon ...

Explicit formulae are derived for the calculation of dispersion energies between large molecules, at various levels of approximmion. The derivation introduces frequency-dependent polarizabilities (FDPs), whiCh describe the propagation of electron density fluctuat· ions within each of the separate molecules, but avoids the usual multipole expansion. The resultant dispersion energy formula reveal...

Total internal partition sums (TIPS) are calculated for several molecules, which are abundant in non9 terrestrial planetary atmospheres. For all molecules, calculations are performed for the most abundant isotopic species. Partition sums for lesser abundant isotopomers of several molecules are determined as well. The 11 calculations are made for temperatures between 70 and 300 K. The resulting ...

The accuracy of the RECEP method [Chem Phys 1997, 224, 33 and Chem Phys Lett 1999, 307, 469] has been increased considerably by the use of fitted atomic correlation parameters. This method allows an extremely rapid, practically prompt calculation of the correlation energy of molecules after an HF-SCF calculation. The G2 level correlation energy and HF-SCF charge distribution of 41 closed-shell ...