Although the diatomic halogens are endowed with a wide range of intravalence-shell electronic states, the number and variety of these states is far from obvious in one-photon absorption from the ground state where only a few regions of structured absorption are present at visible and UV wavelengths. Selection rules on angular momentum and parity are key players in enforcing this sparse structure, but Franck- Condon effects also exercise considerable influence by directing transitions into regions where the transition dipole is small o r into a continuum where much of the detail is lost: further, a simultaneous excitation of two o r more electrons is formally forbidden in single-photon transitions. Some of the obstacles to one-photon absorption are avoided in the sequential absorption of two o r three photons using the conveniently placed, low-lying excited sQtes in the visible region for the initial step, in effect broadening the perspective from the ground state to include that from the lower ex...

Multiphoton Spectra and States of Halogens

For the alkali dimers Li2, Na2, K2, Rb2, and Cs2 long‐range potential energy curves of the molecular states corresponding to the asymptotes ns+ns and ns+np have been investigated from standard perturbation method up to second order in the multipolar expansion approximation of the interaction energy. Two different cases have been considered: (i) neglecting spin‐orbit effects and then values of the long‐range expansion coefficients Cn, n=(3), 6, 8, (10) have been determined (ii) including spin‐orbit effects and then potential energy curves have been determined numerically and are graphically displayed. Very good agreement is obtained between present curves and very recent long‐range experimental ones for the X 1Σ+g state of Li2 and for the X 1Σg+ and 1Πg states of Na2. The position and the energy of purely long‐range extrema of the states 1u(2S1/2+ 2P1/2), 1u(2S1/2+2P3/2) and 0g−(2S1/2+2P3/2) have been determined for each alkali dimer investigated.

Multipolar long‐range electrostatic, dispersion, and induction energy terms for the interactions between two identical alkali atoms Li, Na, K, Rb, and Cs in various electronic states

Semiempirical model is developed for studying the electronic structure of the rare gas atom–halogen molecule systems. It is formulated in the frame of diatomics‐in‐molecule (DIM) approach and takes explicitly into account strong spin–orbit coupling pertinent to heavy halogen molecules. The consistent DIM scheme is realized for intermolecular interactions, whereas the description of valence electronic states of halogen molecule is more approximate being based on the asymptotic wave functions. The corresponding perturbation theory is also put forward. The model is applied to analysis of several features of the Ar...I2 van der Waals complex. First, the calculations on the spectroscopic constants of the B←X transition in the complex reveal the quantitative performance of the model. Second, mechanisms of nonadiabatic dynamics are examined. The results are qualitatively consistent with the current view on the Ar...I2 electronic predissociation and one‐atom cage effect. Third, the prediction is made on the valence electronic spectrum of Ar...I2 complex. These examples demonstrate the reliability of the model.

Ar–I2 interactions: The models based on the diatomics‐in‐molecule approach

High resolution absorption spectra of the A 3Π1u–X 1Σ+g system of I2, consisting of some 9552 lines of some 79 bands spanning the vibrational range v′=0–35 and v″=3–17, have been recorded and analyzed. A fit to them which uses the previously determined accurate molecular constants for the X 1Σ+g state yields an accurate new set of molecular constants for the A state, including the Λ doubling constants. The A‐state vibrational and inertial rotational constants, as well as mechanically consistent centrifugal distortion constants, are represented by near‐dissociation expansions, yielding an accurate representation of the experimental data which also provides a reliable global representation of all observed and unobserved vibration–rotation levels of this state.

Comprehensive analysis of the A–X spectrum of I2: An application of near‐dissociation theory

New laser-induced fluorescence Fourier transform spectrometry: The 7Li2 ground-state dissociation limit

The interaction energy is calculated for the 23 molecular states of I2 as a sum of the quadrupolar electrostatic and dispersion energy terms in the multipole expansion for values of the internuclear separation R larger than 7 A. For each state the potential energy curve and the multipolar expansion coefficients C5 and C6 are displayed. Results in fair agreement with experimental potential energy curves are obtained for the X O+g and the B O+u states. The relative importance of electrostatic and dispersion energy terms is quoted, as well as the attractive or repulsive feature of each state. The determination of the wave functions is also considered.

Calculated long‐range potential‐energy curves for the 23 molecular states of I2

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Calculated long‐range potential‐energy curves for the 23 molecular states of I2