Nonadditive interactions in ns2 and spin-polarized ns metal atom trimers

Kłos, Jacek; Żuchowski, Piotr S.; Rajchel, Łukasz; Chałasiński, Grzegorz; Szczęśniak, Małgorzata M.

doi:doi:10.1063/1.2982801

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Optimal control of rotational motions in dissipative media

We apply optimal control theory to explore and manipulate rotational wavepacket dynamics subject to a dissipative environment. In addition to investigating the extent to which nonadiabatic alignment can make a useful tool in the presence of decoherence and population relaxation, we use coherent rotational superpositions as a simple model to explore several general questions in the control of systems interacting with a bath. These include the extent to which a pure state can be created out of a ...

Millimeter-wave spectroscopy of CoNO Produced by UV laser photolysis of Co(CO)₃NO

The rotational spectrum of cobalt mononitrosyl (CoNO) produced by ultraviolet photolysis of Co(CO)3NO was observed in the millimeter-wave region. Seven rotational transitions in the ground state ranging from J = 6−5 to 12−11, with hyperfine splittings due to the Co nucleus (I = 7/2), were detected in a supersonic jet environment, while higher-frequency transitions in the range from J = 29−28 to 35−34 were measured in the ground, ν1, ν2, ν3, and 2ν2 vibrational states using a free-space absorpti...

The origins of nonadditivity in the following groups of metal trimers are examined: alkali earth metals of the IIA group (Be, Mg, and Ca), Zn as a transition metal analog of this group, spin-polarized alkali metals from IA group (Li, Na, K), and the spin-polarized Cu as its transition metal analog. The nonadditive interactions in these trimers are analyzed using the following hierarchy of approximations: the Heitler–London, self-consistent field (SCF), and correlated levels of theory. The exchange nonadditivity, which is included at the Heitler–London level, constitutes a bulk of nonadditive interactions in these systems in their equilibrium structures. The SCF treatment reveals some unphysical characteristics. At the post-SCF levels of theory the multireference character of the wave function increases from atom to dimer to trimer. The role of configurations involving excitations ns-np increases in this sequence and it is the genuine nonadditive effect. There is also a dramatic change in the characteristics of the excited states upon formation of clusters. We use the parameters of these excited states to predict which complexes are bound by the unusually strong nonadditive interactions and which are not.

Article Outline

INTRODUCTION
METHODS AND DEFINITIONS
RESULTS
1. Exchange effects in nonadditive three-body interactions
2. The SCF three-body terms
3. Two-body versus three-body terms
4. Beyond the SCF approximation
DISCUSSION
CONCLUSIONS

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KEYWORDS and PACS

Keywords

beryllium, calcium, excited states, lithium, magnesium, molecular configurations, potassium, SCF calculations, sodium, wave functions

PACS

31.15.xr

Self-consistent-field methods
33.15.Bh

General molecular conformation and symmetry; stereochemistry
31.15.vn

Electron correlation calculations for diatomic molecules

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http://dx.doi.org/10.1063/1.2982801

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0021-9606 (print)

1089-7690 (online)

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American Institute of Physics

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