H-Bonded CH 3 SO/H 2 SO 4 /H 2 O Complexes: Quantum Chemical Study

Measurement of the Refractive Indices of H(2)SO(4)-HNO(3)-H(2)O Solutions to Stratospheric Temperatures.

Refractive indices of various H(2)SO(4)-H(2)O, HNO(3)-H(2)O, and H(2)SO(4)-HNO(3)-H(2)O solutions were measured at four wavelengths in the visible (351.0, 533.5, 632.9, and 782.6 nm) over a temperature range from 30 to -60 degrees C. The temperature dependence has been determined for the first time to the authors' knowledge. This dependence is of importance for applications to atmospheric aeros...

Quantum chemical studies of hydrate formation of h 2 so 4 and hso

We calculate structures and thermochemical parameters for H2SO4•(H2O)n, HSO4 •(H2O)n, H2SO4•NH3•(H2O)m and HSO4 •NH3•(H2O)m clusters (with n = 0 ... 4 and m = 0 ... 1) using the MP2/aug-cc-pV(D + d)Z quantum chemical method, with higher-order corrections computed at the MP2/aug-cc-pV(T + d)Z and MP4/aug-cc-pV(D + d)Z levels. Equilibrium constants for hydrate formation at different temperatures ...

H.1 H.2 H.3 H.4

All - quantum simulations : H 3 O + and HsO 2

Electronic structure calculations using the local density functional method with non-local norm-conserving pseudopotentials, ab initio molecular dynamics simulations, and a novel method of all-quantum simulations, combining a quantum path-integral description of the nuclear degrees of freedom with concurrent electronic structure calculations of the Born-Oppenheimer potential energy surface, wer...

O + + H 2 O „ + M ... \ H 5 O 2 + „ + M ...