Now showing items 11-20 of 298
Energy‐Moment Methods in Quantum Mechanics
(The American Institute of Physics, 1967-10-15)
Three quantum‐mechanical computational techniques based on energy moments, μk = ∫ dqψ*(q)Hkψ(q)μk=∫dqψ*(q)Hkψ(q), and semimoments, νk(q′) = [Hkψ(q)]q = q′νk(q′)=[Hkψ(q)]q=q′, are formulated. The μ method, which employs the ...
Grazing‐angle characterization of photosynthetic oxygen evolution protein monolayers
(The American Institute of Physics, 1996-09)
Variable‐period x‐ray standing wave (XSW) spectroscopy has been shown to be a practical probe for studying metalloproteins. The photosynthetic oxygen evolving complex (OEC) is a transmembrane multipolypeptide complex that ...
Microwave spectra of C2H4⋅H2O and isotopomers
(The American Institute of Physics, 1993-01-15)
The rotational spectrum of the ethylene‐water complex has been reexamined using Fourier‐transform microwave spectroscopy. Several new transitions were observed in the spectrum of the normal isotopic species. All the ...
On the calculation of vibrational energy relaxation rate constants from centroid molecular dynamics simulations
(The American Institute of Physics, 2003-11-01)
We explore the use of centroid molecular dynamics (CMD) for calculating vibrational energy relaxation (VER) rate constants of high-frequency molecular vibrations in the condensed phase. We employ our recently proposed ...
Nearest-neighbor distances in diffusion-controlled reactions modelled by a single mobile trap
(Elsevier, 1991-02-15)
We consider a system consisting of an infinite number of identical particles on a lattice initially uniformly distributed, which diffuese in the presence of a singke mobile trap and ask for the time-dependent behavior of ...
Pseudopotential SCF–MO studies of hypervalent compounds. I. XeF2 and XeF4
(The American Institute of Physics, 1980-07-01)
The (ab initio) effective potential theory developed by Ewig et al. has been applied to a series of hypervalent compounds with a view to elucidating the anomalous properties of several of the higher fluorides of xenon and ...
Field‐dependent relaxation and absolute nuclear shielding of 207Pb in liquid PbCl4
(The American Institute of Physics, 1974-02-01)
Relaxation times T1 and T2 of 207Pb in liquid PbCl4 have been studied for the purpose of establishing an absolute nuclear shielding scale for lead. T1 has been decomposed into scalar and spin‐rotation contributions using ...
Rotational spectrum and structure of the OCS–(CO2)2OCS–(CO2)2 trimer
(The American Institute of Physics, 1998-10-01)
The rotational spectra of nine isotopes of the mixed trimer, OCS–(CO2)2,OCS–(CO2)2, have been assigned using pulsed nozzle FTMW spectroscopy techniques. The structure resembles a distorted triangular cylinder. It can be ...
A relationship between semiclassical and centroid correlation functions
(The American Institute of Physics, 2003-05-08)
A general relationship is established between semiclassical and centroid-based methods for calculating real-time quantum-mechanical correlation functions. It is first shown that the linearized semiclassical initial-value ...
Molecular Exciton Cluster States and Spectra with Application to Benzene
(WILEY-VCH Verlag, 1977-06-01)
A cluster expansion is introduced for the determination of the optical absorption properties of cluster states in substitutionally disordered molecular crystals. This method is based on the Green's function expansion in ...