Search results for "VDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry"
showing 2 items of 2 documents
Development of La3+ Doped CeOthick film humidity sensors
2014
Published version of an article in the journal: Abstract and Applied Analysis. Also available from the publisher at: http://dx.doi.org/10.1155/2014/297632 Open Access The humidity sensitive characteristics of the sensor fabricated from 10 mol% Ladoped CeOnanopowders with particle size 17.26 nm synthesized via hydrothermal method were investigated at different frequencies. It was found that the sensor shows high humidity sensitivity, rapid response-recovery characteristics, and narrow hysteresis loop at 100 Hz in the relative humidity range from 11% to 95%. The impedance of the sensor decreases by about five orders of magnitude as relative humidity increases. The maximum humidity hysteresis …
Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory
2013
The general theory required for the calculation of analytic third energy derivatives at the coupled-cluster level of theory is presented and connected to preceding special formulations for hyperpolarizabilities and polarizability gradients. Based on our theory, we have implemented a scheme for calculating the dipole Hessian matrix in a fully analytical manner within the coupled-cluster singles and doubles approximation. The dipole Hessian matrix is the second geometrical derivative of the dipole moment and thus a third derivative of the energy. It plays a crucial role in IR spectroscopy when taking into account anharmonic effects and is also essential for computing vibrational corrections t…