Molecular orbitals real gases

The ionization potentials, measured by photoelectron spectra, of the 3,5-dihydro-4/f-l,2,3-tria-zoles (68, X = O, NMe and CH2, R = Me and CH2Bu ) have been assigned to specific molecular orbitals based on MNDO, AMI and PM3 calculations. The most important occupied molecular orbitals are characterized as jinnn, nN.3, Unn", Unn and n,. The gas phase thermolyses of (68) are studied by photoelectron-controlled real-time gas analyses <93CB2683>. 

There have been a number of instances where EAs have been used to obtain approximate solutions to the Schrodinger equation. Zeiri et al. use a real-value encoding to aid in the calculation of bound states in a double well potential and in the non-linear density functional calculation. Rossi and Truhlar have devised a GA to fit a set of energy differences obtained by NDDO semiempirical molecular orbital theory to reference ab initio data in order to yield specific reaction parameters. The technique was applied to the reaction Cl -I- (THa. In a third example, Rodriguez et al. apply a GA to diagonalization of the... 

Quantum cell models are introduced phenomenologically in solid-state physics to describe frontier orbitals in extended systems. They are not derived in the tt-electron sense, although ZDO and related approximations are readily discerned. Models pose well-defined theoretical problems at the expense of direct contact with actual systems. Such contact is clearly vital for spectroscopic studies, however, of real solids or polymers. The problem is to identify contributions due to n electrons or frontier orbitals w ithout detailed knowledge of the full system. For example, the oriented gas model of organic molecular crystals [36] describes small vibrational or electronic shifts and splitting relative to the gas phase. The microscopic parameters of quantum cell models can then be directly related to vibrational or electronic spectra. 

---