An observation of the u.v. nightglow between 2670 and 3040 A was conducted aver White Sands Missile Range on 22 October 1984. A l/4 m spectrometer operating at 3.5 A resolution viewed the Earth’s limb at tangent heights between 90 and 110 km for 120 s. A total of 41 spectral scans of the ~ght~ow were obtained with the brightest feature being the Oz (A%: -X3X;) He&erg I bands. The data were sort...

The transfer of chirality from one set of molecules to another is fundamental for applications in chiral technology and has likely played a crucial role for establishing homochirality on earth. Here we show that an intrinsically chiral gold cluster can transfer its handedness to an achiral molecule adsorbed on its surface. Solutions of chiral Au38(2-PET)24 (2-PET=2-phenylethylthiolate) cluster ...

In this work, we explore the use of the semiclassical initial value representation (SC-IVR) method with first-principles electronic structure approaches to carry out classical molecular dynamics. The proposed approach can extract the vibrational power spectrum of carbon dioxide from a single trajectory providing numerical results that agree with experiment and quantum calculations. The computat...

Raman and FTIR spectra of naphthalene and its cation have been systematically analyzed using ab-initio and density functional theory calculations. The optimized geometries, harmonic vibrational wave numbers and intensity of vibrational bands of naphthalene and its cation were calculated invoking different basis sets up to HF/6-311++G** and B3LYP/6311++G** level. Vibrational assignments have bee...

Isomerization between the cis and trans conformers of the S(1) state of acetylene is studied using a reduced dimension discrete variable representation (DVR) calculation. Existing DVR techniques are combined with a high accuracy potential energy surface and a kinetic energy operator derived from FG theory to yield an effective but simple Hamiltonian for treating large amplitude motions. The spe...

For the lithium dimer we calculate cross sections for absorption of radiation from the vibrational-rotational levels of the ground X 1Σ+g electronic state to the vibrational levels and continua of the excited A 1Σ+u and B Πu electronic states. Theoretical and experimental data are used to characterize the molecular properties taking advantage of knowledge recently obtained from photoassociation...

Band-integrated oscillator strengths of the CO A1Π− X1Σ+ transition for 0 ≤ v′ ≤ 23 and v′′ = 0− 1 have been calculated from an ab initio dipole transition moment given by highly correlated electronic wave functions. The calculations were carefully optimized to represent the dipole transition moment in the large range of internuclear distances necessary to describe correctly high vibrational le...

The relaxation dynamics of vibrationally excited levels of I2(X) are of relevance to the chemical oxygen iodine laser. We have investigated relaxation of 12(vM>20) by pulsed laser techniques. Individual ro-vibrational levels were populated by stimulated emission pumping. Collisionally populated levels were monitored via laser excitation of the D-X transition. Preliminary rate constants for vibr...