The T-noninvariant transverse polarization of neutrons is considered for muon capture by a 6 Li nucleus with decay into a quasistationary 2 + state of the three particle α + n + n continuum. This polarization is orthogonal to the plane spanned by the polarization axis of the initial mesic atom and the neutron momentum. The situation in which neutrons that are emitted in the plane orthogonal to ...

Metal ions are both ubiquitous to and crucial in biology. In classical simulations, they are typically described as simple van der Waals spheres, making it difficult to provide reliable force field descriptions for them. An alternative is given by nonbonded dummy models, in which the central metal atom is surrounded by dummy particles that each carry a partial charge. While such dummy models al...

The hu hole spectral intensity for C60 → C+60 molecular photoemission is calculated at finite temperature by a parameter-free Lanczos diagonalization of the electron-vibration Hamiltonian, including the full 8 Hg, 6 Gg , and 2 Ag mode couplings. The computed spectrum at 800 K is in striking agreement with gas-phase data. The energy separation of the first main shoulder from the main photoemissi...

We present cross sections and asymmetry parameters for photoionization of the lt2 orbital of CH4 using static-exchange continuum orbitals of CH/ to represent the photoelectron wave function. The calculations are done in the fixed-nuclei approximation at a single internuclear geometry. To approximate the near-threshold behavior of these cross sections, we assumed that the photoelectron spectrum ...

A survey of ligand eld theory is given and the possibility of ob serving the Jahn Teller e ect in molecules by means of gas phase elec tron di raction is discussed The theory of the dynamic Jahn Teller e ect is outlined and theoretical and experimental results for VCl are reviewed In H A Jahn and E Teller predicted that a nonlinear molecule which is in a degenerate state will seek to change its...

We report a general method for the calculation of Jahn-Teller coupling constants by ab initio methods widely available today in standard packages. The vibrational frequencies corresponding to those obtained experimentally are calculated at the symmetric position using a generalized restricted Hartree-Fock (GRHF) wavefunction. The energy of the symmetric configuration is calculated as a conical ...

Laser-induced fluorescence (LIF) and laser-excited dispersed fluorescence (LEDF) spectra of the cycloheptatrienyl (tropyl) radical C7H7 have been observed under supersonic jet-cooling conditions. Assignment of the LIF excitation spectrum yields detailed information about the A-state vibronic structure. The LEDF emission was collected by pumping different vibronic bands of the A 2E"3<--X 2E"2 el...