Phase conventions for the rovibrational levels of linear molecules

Analysis of the ν9 band complex of dicyanoacetylene and application of a theory of relative intensities to all subbands

“…As shown by Yamada [13], the phase choices in the wavefunctions have an effect on the labelling of the levels. In our phase convention (2q À d ¼ p in YamadaÕs notation and convention A of Perevalov et al [14]), levels (+) or ()) in Eq.…”

Overtone Raman spectrum and molecular polarizability surface of CO2

“…The harmonic oscillator eigenfunctions ͉v 2 l 2 ͘ associated to the doubly degenerate bending mode contain an arbitrary phase factor 37,38 that must be defined explicitly, in order to avoid ambiguities in the signs of the transition moments of the functions of q ϩ and q Ϫ and, consequently, in the signs of the derivatives ␣ ¯ϩϪ Љ , ␣ ¯1ϩϪ ٞ , and ␣ ¯ϩϩϪϪ ЈЈЈЈ . In this paper we follow the so-called ''convention A,'' 38 which is consistent with that of the tables for the transition moments of the radial matrix elements of the doubly degenerate oscillator, 39 and with the anharmonic vibrational Hamiltonian 34 of CO 2 , used here extensively.…”

“…The harmonic oscillator eigenfunctions ͉v 2 l 2 ͘ associated to the doubly degenerate bending mode contain an arbitrary phase factor 37,38 that must be defined explicitly, in order to avoid ambiguities in the signs of the transition moments of the functions of q ϩ and q Ϫ and, consequently, in the signs of the derivatives ␣ ¯ϩϪ Љ , ␣ ¯1ϩϪ ٞ , and ␣ ¯ϩϩϪϪ ЈЈЈЈ . In this paper we follow the so-called ''convention A,'' 38 which is consistent with that of the tables for the transition moments of the radial matrix elements of the doubly degenerate oscillator, 39 and with the anharmonic vibrational Hamiltonian 34 of CO 2 , used here extensively. The descriptions of the molecular polarizability surface using different sets of coordinates are related in a nontrivial way, since the bending motion in normal coordinates, rectilinear by definition, and the bending motion in symmetry or internal curvilinear coordinates are related by nonlinear transformations.…”

Dipole-Moment Derivatives of Nitrous Oxide

“…According to Eq. [30], because of the resonance denominator (2 1 -3 ), the derivative 11 is very sensitive to the K 113 anharmonicity constant. Because of this fact, this derivative changes from the value of Ϫ2.443 ϫ 10 Ϫ2 D in the case of the force field of Kobayashi and Suzuki (15) to the value of Ϫ1.724 ϫ 10 Ϫ2 D in the case of the force field of Teffo and Chedin (16).…”