Systematic study of the static electrical properties of the CO molecule: influence of the basis set size and correlation energy

The influence of the basis set size and the correlation energy in the static electrical properties of the CO molecule is assessed. In particular, we have studied both the nuclear relaxation and the vibrational contributions to the static molecular electrical properties, the vibrational Stark effect (VSE) and the vibrational intensity effect (VIE). From a mathematical point of view, when a static and uniform electric field is applied to a molecule, the energy of this system can be expressed in terms of a double power series with respect to the bond length and to the field strength. From the power series expansion of the potential energy, field-dependent expressions for the equilibrium geometry, for the potential energy and for the force constant are obtained. The nuclear relaxation and vibrational contributions to the molecular electrical properties are analyzed in terms of the derivatives of the electronic molecular properties. In general, the results presented show that accurate inclusion of the correlation energy and large basis sets are needed to calculate the molecular electrical properties and their derivatives with respect to either nuclear displacements or/and field strength. With respect to experimental data, the calculated power series coefficients are overestimated by the SCF, CISD, and QCISD methods. On the contrary, perturbation methods (MP2 and MP4) tend to underestimate them. In average and using the 6-311 + G(3df) basis set and for the CO molecule, the nuclear relaxation and the vibrational contributions to the molecular electrical properties amount to 11.7%, 3.3%, and 69.7% of the purely electronic μ, α, and β values, respectively

Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6

Electrical property derivative expressions are presented for the nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties. For CF4 and SF6, as opposed to HF and CH4, a term that is quadratic in the vibrational anharmonicity (and not previously evaluated for any molecule) makes an important contribution to the static second vibrational hyperpolarizability of CF4 and SF6. A comparison between calculated and experimental values for the difference between the (anisotropic) Kerr effect and electric field induced second-harmonic generation shows that, at the Hartree-Fock level, the nuclear relaxation/infinite frequency approximation gives the correct trend (in the series CH4, CF4, SF6) but is of the order of 50% too small

Relations among several nuclear and electronic density functional reactivity indexes

A set of connections among several nuclear and electronic indexes of reactivity in the framework of the conceptual Density Functional Theory by using an expansion ofthe energy functional in terms of the total number of electrons and the normal coordinates within a canonical ensemble was derived. The relations obtained provided explicit links between important quantities related to the chemical reactivity of a system. This paper particularly demonstrates that the derivative of the electronic energy with respect to the external potential of a system in its equilibrium geometry was equal to the negative of the nuclear repulsion derivative with respect to the external potential

Anàlisi de les deficiències formals i de contingut dels treballs acadèmics

La realització de treballs és una activitat programada en moltes assignatures ja que permet treballar diverses competències. Es presenta el plantejament de realització d'un treball acadèmic que consisteix en desenvolupar una aplicació concreta. També s'efectua una correcció intensa dels treballs, els quals es retornen corregits amb un informe en el que es valora tant el contingut com la forma del document. A partir de l'anàlisi dels informes d'avaluació, s'han identificat aquells aspectes que presenten més deficiències en la majoria dels treballs presentats

Jaume Serra Hunter i la teoria de la cultura en el Noucentisme

Catalan modern and contemporary philosophy has traditionally been little studied so strictly to historical and political reasons for more or less the same conviction that is compared with literature and even in historiography, it is a minor contribution. Some of the characters in the world of philosophy has been the Catalan Jaume Serra Hunter charismatic and versatile, whom history has done justice. Like many others, was persecuted in the Franco regime, declared outlawed and persecuted and exiled, first to France and then Mexico. This research aims to discover him and his huge role as a politician. But above all, I want to convey their deep love for culture and fierce defense that he did, especially Catalan, is following in philosophical discourse of his work. I figure Serra Hunter claim their struggle for cultural cohesion through its philosophy, making it reach everyone. I want to show how he worked in a time of crisis in society, culture and education, to overcome the crisis of philosophy as a guide. Serra Hunter lived a very difficult time for philosophy. But he wanted to bring all cultures. It is a philosophy that dealing with the issues may be even a sort of advanced in the world and some of the problems it has today. According to him, philosophy should be more human and more alive and present in all the different curriculum of any educational plan.

Carta I advertencias al tomo primero de Observaciones sobre la geografia, agricultura y poblacion del Reyno de Valencia que ha publicado ... Antonio Josef Cavanillas

Autor consta en fin de texto

El pardal Sisó que esta dalt del campanil de la Esglesia de Sent Joan, atarantat al veure la barahunda que es movia en la plaza del mercat ab motiu de les festes de la beatificació del B. Juan de Ribera ... veent els andamis que posaba el clero ... prengué vol, y ...divisa al Dragó : [Texto impreso] [primera (-segona) part]

Hay un ejemplar encuadernado con: Romans, y coloqui nou, pera divertir el humor y desterrar la melancolia, yà que no tenim dinès ... (NP849.91/3085).

Sento el Formal, y Tito Bufalampolla van à correr la bolta de la procesó, y fan una descripció de tot quant ya en ella, tant de altars y arcs, com dels demes adornos de la carrera [Texto impreso]

Hay un ejemplar encuadernado con: Individual noticia de todos los altares, arcos pinturas, adornos y lo mas exquisito y notable que havia en la carrera de la procession, y de las iluminaciones en general ... : (XVIII/1705).

Tito Bufalampolla, y Sento el Formal, habent oit llegir el Rahonament del Pardal Sisó y el Dragó del Colegi, determiná aquell anar à Sent Joan à fi de averiguar si el dit Sisó li respondrá à les preguntes que vol ferli ... : [Texto impreso] segona part

Hay un ejemplar encuadernado con: Individual noticia de todos los altares, arcos pinturas, adornos y lo mas exquisito y notable que havia en la carrera de la procession, y de las iluminaciones en general ... : (XVIII/1705).