The self-consistent field molecular orbital method in L.C.A.O. (linear combination of atomic orbitals) approximation is applied to the ground state of CO at a number of internuclear distances for the computation of the potential energy curve. In this calculation both the L.C.A.O. coefficients and the screening constants of the atomic orbitals have been optimized. The molecular constants a , , oexe, Be, ae, Re and De have been calculated from the computed potential energy curve of CO and compared with the experimental data. The computed spectral results are more encouraging than hitherto reported in the literature from ab initio calculations.
AbstractsFranck-Condon factors are presented for the normal and stable isotope-labelled N, , 0, , N O and CO molecules for transitions to the observed ionized states by using the Rydberg-Klein-Rees (RKR) potential energy curves of the various electronic states involved. It has been observed that for some transitions, the Franck-Condon factors based on the RKR potential energy curves differ appreciably from those based on the Morse potential function. The effect of isotopic substitution OR the transition probabilities is also quite significant in a number of cases.O n a calcult des facteurs de Franck-Condon pour les molCcules N, , 0, , NO et CO pour les transitions aux Ctats ionisCs observes. Les calculs ont Ct C basts sur les courbes de potentiel de Rydberg-Klein-Rees (RKR) des Ctats Clectroniques en question. On a observe que pour certaines transitions, les facteurs de Franck-Condon basts sur les courbes de potentiel RKR diff6rent d'une fason apprtciable de ceux obtenus de la fonction de potentiel de Morse. L'effet d'une substitution isotopique sur les probabilites de transition est aussi significatif dans plusieurs cas.Franck-Condon-Faktoren wurdenfur die Molekule N, , 0, ,KO und COfur Ubergange zu den beobachteten ionisierten Zustanden mit den Rydberg-Klein-Rees (RKR) Potentialkurven der entsprechenden elektronischen Zustande berechnet. Es wurde bemerkt dass fur gewisse Ubergange die Franck-Condon-Faktoren der RKR Potentialkurven merkbar von den der Morse-Potentialfunktion abweichen. Der effekt isotopischer Substitution auf den Ubergangswahrscheinlichkeiten ist auch in vielen Fallen ganz bedeutsam.
The electronic structure of carbon monoxide is discussed in terms of molecular orbitals and in terms of localized orbitals in order to illustrate the properties of these orbitals for an unsymmetrical molecule. The electronic distribution in the CO molecule is compared with that of the CO group in the carbon dioxide molecule.
The Franck-Condon factors and the r-centroids based on the vibrational wave functions appropriate to the Rydberg-Klein-Rees (RKR) potential energy curves, have been coniputed for they and p band systems of the NO molecule. These have been compared with the RKR and the Morse Franck-Condon factors reported by the previous workers. The variation of the electronic transition moment with the internuclear distance has been obtained for they system of NO by a new technique as well as by the r-centroid method and the " smoothed " relative band strength for this system have been calculated.
A considerable number of different types of investigations on atomic and nuclear wave functions involve the use of vector-coupled functions and would be facilitated by an easy method of evaluation of the basic fundamental coefficients. This is particularly so for the present series of investigations, in which very complicated vector-coupled functions are used in convergent methods of atomic wave-function calculation. Hitherto the evaluation of these coefficients, which are independent of all aspects of a problem other than the irreducible representations of the rotational group concerned, has been extremely tedious while still requiring considerable mathematical understanding. It has now been found possible to develop a method of calculation which can be performed purely automatically by the EDSAC, proceeding from the lowest argument values indefinitely through all higher values. A substantial table, which would otherwise require over a year of computation by a mathematician, has been obtained. This investigation constitutes a significant contribution to problems of wave-function calculation and also involves some minor innovations in the vector-coupling theory.
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