The laser control of photodissociation branching in a diatomic molecule is demonstrated to be effectively achieved with use of the complete reflection phenomenon. The phenomenon and the control condition can be nicely formulated by the semiclassical (Zhu-Nakamura) theory. The method is applied to the branching between I(2P3/2) (HI → H + I) and I∗(2P1/2) (HI → H + I∗) formation, and nearly compl...

We show that the highly excited rovibrational spectra of a diatomic molecule and the closely related slow atomic collision processes contain more systematics and require less parameters to characterize than the Rydberg spectrum of an atom. In the case of a single channel, e.g., we show that a single short-range parameter gives a complete description of slow collisions for practically all angula...

The vibrational levels of diatomic molecules via Morse potentials are studied by means of the system confined in a spherical box of radius `. It is shown that there exists a critical radius `cr at which the spectrum of the usual unbounded system can be calculated to any desired accuracy. The results are compared with those of Morse’s classical solution which is based on the assumption that the ...

We demonstrate the mixing of rotational states in the ground electronic state using microwave radiation to enhance optical cycling in the molecule yttrium (II) monoxide (YO). This mixing technique is used in conjunction with a frequency modulated and chirped continuous wave laser to slow longitudinally a cryogenic buffer-gas beam of YO. We generate a flux of YO below 10 m/s, directly loadable i...

An optimized integration scheme for calculating vibrational-rotational partition functions by the Fourier path-integral method, as presented in the previous paper [R. Q. Topper and D. G. Truhlar, J. Chem. Phys. 97, 3647 (1992)] is applied to a three-dimensional test case involving the coupled vibrational and rotational motions of a diatomic HCI molecule in Cartesian coordinates. Converged parti...

When an electron from a diatomic molecule undergoes tunneling-rescattering ionization, a novel form of destructive interference can be realized that involves all four geometric orbits that are available to the electron when it is freed, because both ionization and rescattering may take place at the same or at different centers. We find experimentally and confirm theoretically that in orientatio...

Diradical species are analyzed in light of the local spin analysis. The atomic and diatomic contributions to the overall 〈Ŝ(2)〉 value are used to detect the diradical character of a number of molecular species mostly in their singlet state, for which no spin density exists. A general procedure for the quantification of diradical character for both singlet and triplet states is achieved by using...

We employ a large scale molecular simulation based on bond-order ReaxFF to simulate the chemical reaction and study the damage to a large fragment of DNA molecule in the solution by ionizing radiation. We illustrate that the randomly distributed clusters of diatomic OH radicals that are primary products of megavoltage ionizing radiation in water-based systems are the main source of hydrogen abs...

Introduction In this experiment you will examine the energetics of vibrational and rotational motion in the diatomic molecule HCl. The experiment involves detecting transitions between different molecular vibrational and rotational levels brought about by the absorption of quanta of electromagnetic radiation (photons) in the infrared region of the spectrum. The introductory discussion consists ...

We report a numerical technique that allows the quantum effects of zero-point motion to be incorporated into Pair Distribution Functions calculated classically for molecules using Monte Carlo or Molecular Dynamics simulations. We establish the basis for this approximation using a diatomic molecule described by a Morse potential. The correction should significantly improve the agreement between ...