Characterizing and ultimately controlling the heterogeneity underlying biomolecular functions, quantum behavior of complex matter, photonic materials, or catalysis requires large-scale spectroscopic imaging with simultaneous specificity to structure, phase, and chemical composition at nanometer spatial resolution. However, as with any ultrahigh spatial resolution microscopy technique, the assoc...

The presumably cyclic molecules Ses, Se6 and Se; are the main constituents of saturated selenium vapor at temperatures up to 400 °C as well as of the vapor above freely subliming trigonal selenium, and cyclic Seg molecules can be prepared as various crystalline modifications [1], Small selenium rings are also discussed as constituents of liquid and amorphous selenium obtained by quenching the l...

Raman spectroscopy is a key technique for the identification and structural interrogation of molecules. It generally exploits changes in vibrational state within individual molecules which produce, in the scattered light, frequencies that are absent in the incident light. Considered as a quantum optical process, each Raman scattering event involves the concurrent annihilation and creation of ph...

We study vibrational deactivation processes on chemically reactive potential energy surfaces by examining accurate quantum mechanical transition probabilities and rate constants for the collinear H + FH(v ), D + FD(v), H + FD(v}, and D + FH(v) reactions. A low barrier (1.7 kcal!mole} potential surface is used in these calculations, and we find that for all four reactions, the reactive inelastic...

Azide ion is an excellent vibrational probe for studying ion-ion and ion-dipole interactions in solutions because its frequency is sensitively dependent on its local environments. When azide ion forms contact ion pairs with cations in dimethylsulfoxide (DMSO), free azide ion and contact ion pairs are spectrally well distinguished in FTIR spectra. Here, we investigated vibrational population rel...

The vibrational branching ratios and asymmetry parameters for CO2 have been determined in the wavelength region of 650 Å to near the ionization onset at about 840 Å. The study was performed using synchrotron radiation from the Daresbury storage ring that was dispersed with a 5 m grating monochomator that afforded resolution of 0.1 Å to 0.2 Å. This resolution allowed the study of the branching r...

Nanoemulsions and microemulsions are environments where oil and water can be solubilized in one another to provide a unique platform for many different biological and industrial applications. Nanoemulsions, unlike microemulsions, have seen little work done to characterize molecular interactions at their surfaces. This study provides a detailed investigation of the near-surface molecular structu...

A number of recently developed theoretical methods for the calculation of vibrational energies and wave functions are reviewed. Methods for constructing the appropriate quantum mechanical Hamilton operator are briefly described before reviewing a particular branch of theoretical methods for solving the nuclear Schrödinger equation. The main focus is on wave function methods using the vibrationa...

Experimental studies of the chemical reaction dynamics of vibrationally excited molecules reveal the ability of different vibrations to control the course of a reaction. This Perspective describes those studies for the prototypical reaction of vibrationally excited methane and its isotopologues in gases and on surfaces and looks to the prospects of similar studies in liquids. The influences of ...

The experimental and theoretical study on the structure and vibrations of Naphthalene-2lyoxy acetic acid (NLA) are presented. The FT-IR and FT-Raman spectra of the title compound have been recorded in the region 4000-0 cm -1 and 3500-100 cm -1 . The molecular structure, vibrational wave numbers infrared intensities and Raman intensities were calculated using DFT (B3LYP) method with LANL2DZ and ...