β Scribed by Shi-yi Liu; Clifford E. Dykstra; David J. Malik
No coin nor oath required. For personal study only.
Derivative Hartree-Fock (DHF) theory has been used to study the transition dipole moment of hydrogen fluoride in several hydrogen-bonded complexes and in the presence of applied fields. DHF is an open-ended, analytical means for finding energy derivatives wth respect to any number of parameters, and large basis set calculations going through the seventh dipole hyperpolarizability (ninth derivative) are reported. Using multipole moments, multipole polarizabilities and hyperpolarizabihties, the intermolecular electrical influence on vibrational transitions is analyzed.
π SIMILAR VOLUMES
Ab initio 3CF and SCP Cl caJcuJatjons ~4th Zhe STO-3C basis set have been pcrformcd in this study of the effect of jntramolccubr hydrogen bonding on n orbital cncrgjcs and n -r I?\* transition encrgiw in ,&hydroxyacrofcin. In the hydrogen bonded C, form, the n orbital is stabWed and the n -+ s\* tnn
## Abstract The optimized geometry of isolated trimethylamine (TMA), its hydrogen bond complexes with phenol derivatives and protonated TMA is calculated at the B3LYP/6β31++G(d,p) level. A natural bond orbital (NBO) analysis on these systems is carried out at the same level of theory. In isolated T