Diatomic molecules are molecules composed of only two atoms, of the same or different chemical elements. The prefix di- is of Greek origin, meaning "two". If a diatomic molecule consists of two atoms of the same element, such as hydrogen (H2) or oxygen (O2), then it is said to be homonuclear. Otherwise, if a diatomic molecule consists of two different atoms, such as carbon monoxide (CO) or nitric oxide (NO), the molecule is said to be heteronuclear. The bond in a homonuclear diatomic molecule is non-polar.
Ionization or ionisation is the process by which an atom or a molecule acquires a negative or positive charge by gaining or losing electrons, often in conjunction with other chemical changes. The resulting electrically charged atom or molecule is called an ion. Ionization can result from the loss of an electron after collisions with subatomic particles, collisions with other atoms, molecules and ions, or through the interaction with electromagnetic radiation. Heterolytic bond cleavage and heterolytic substitution reactions can result in the formation of ion pairs. Ionization can occur through radioactive decay by the internal conversion process, in which an excited nucleus transfers its energy to one of the inner-shell electrons causing it to be ejected.
Rotational–vibrational spectroscopy is a branch of molecular spectroscopy concerned with infrared and Raman spectra of molecules in the gas phase. Transitions involving changes in both vibrational and rotational states can be abbreviated as rovibrational transitions. When such transitions emit or absorb photons, the frequency is proportional to the difference in energy levels and can be detected by certain kinds of spectroscopy. Since changes in rotational energy levels are typically much smaller than changes in vibrational energy levels, changes in rotational state are said to give fine structure to the vibrational spectrum. For a given vibrational transition, the same theoretical treatment as for pure rotational spectroscopy gives the rotational quantum numbers, energy levels, and selection rules. In linear and spherical top molecules, rotational lines are found as simple progressions at both higher and lower frequencies relative to the pure vibration frequency. In symmetric top molecules the transitions are classified as parallel when the dipole moment change is parallel to the principal axis of rotation, and perpendicular when the change is perpendicular to that axis. The ro-vibrational spectrum of the asymmetric rotor water is important because of the presence of water vapor in the atmosphere.
Rotational spectroscopy is concerned with the measurement of the energies of transitions between quantized rotational states of molecules in the gas phase. The spectra of polar molecules can be measured in absorption or emission by microwave spectroscopy or by far infrared spectroscopy. The rotational spectra of non-polar molecules cannot be observed by those methods, but can be observed and measured by Raman spectroscopy. Rotational spectroscopy is sometimes referred to as pure rotational spectroscopy to distinguish it from rotational-vibrational spectroscopy where changes in rotational energy occur together with changes in vibrational energy, and also from ro-vibronic spectroscopy where rotational, vibrational and electronic energy changes occur simultaneously.
The Morse potential, named after physicist Philip M. Morse, is a convenient interatomic interaction model for the potential energy of a diatomic molecule. It is a better approximation for the vibrational structure of the molecule than the quantum harmonic oscillator because it explicitly includes the effects of bond breaking, such as the existence of unbound states. It also accounts for the anharmonicity of real bonds and the non-zero transition probability for overtone and combination bands. The Morse potential can also be used to model other interactions such as the interaction between an atom and a surface. Due to its simplicity, it is not used in modern spectroscopy. However, its mathematical form inspired the MLR (Morse/Long-range) potential, which is the most popular potential energy function used for fitting spectroscopic data.
The rigid rotor is a mechanical model of rotating systems. An arbitrary rigid rotor is a 3-dimensional rigid object, such as a top. To orient such an object in space requires three angles, known as Euler angles. A special rigid rotor is the linear rotor requiring only two angles to describe, for example of a diatomic molecule. More general molecules are 3-dimensional, such as water, ammonia, or methane. The rigid-rotor Schroedinger equation is discussed in Section 11.2 on pages 240-253 of the textbook by Bunker and Jensen.
Tunnel ionization is a process in which electrons in an atom pass through the potential barrier and escape from the atom. In an intense electric field, the potential barrier of an atom (molecule) is distorted drastically. Therefore, as the length of the barrier that electrons have to pass decreases, the electrons can escape from the atom's potential more easily. Tunneling Ionization is a quantum mechanical phenomenon, since in the classical picture an electron does not have sufficient energy to overcome the potential barrier of the atom.
The Franck–Condon principle is a rule in spectroscopy and quantum chemistry that explains the intensity of vibronic transitions. Vibronic transitions are the simultaneous changes in electronic and vibrational energy levels of a molecule due to the absorption or emission of a photon of the appropriate energy. The principle states that during an electronic transition, a change from one vibrational energy level to another will be more likely to happen if the two vibrational wave functions overlap more significantly.
In molecular physics, the molecular term symbol is a shorthand expression of the group representation and angular momenta that characterize the state of a molecule, i.e. its electronic quantum state which is an eigenstate of the electronic molecular Hamiltonian. It is the equivalent of the term symbol for the atomic case. However, the following presentation is restricted to the case of homonuclear diatomic molecules, or other symmetric molecules with an inversion centre. For heteronuclear diatomic molecules, the u/g symbol does not correspond to any exact symmetry of the electronic molecular Hamiltonian. In the case of less symmetric molecules the molecular term symbol contains the symbol of the group representation to which the molecular electronic state belongs.
Superconducting quantum computing is an implementation of a quantum computer in superconducting electronic circuits. Research in superconducting quantum computing is conducted by companies such as Google, IBM, IMEC, BBN Technologies, Rigetti, and Intel. As of May 2016, up to nine fully controllable qubits are demonstrated in a 1D array, up to sixteen in a 2D architecture.
Einstein coefficients are mathematical quantities which are a measure of the probability of absorption or emission of light by an atom or molecule. The Einstein A coefficients are related to the rate of spontaneous emission of light, and the Einstein B coefficients are related to the absorption and stimulated emission of light.
The Rice–Ramsperger–Kassel–Marcus (RRKM) theory is a theory of chemical reactivity. It was developed by Rice and Ramsperger in 1927 and Kassel in 1928 and generalized in 1952 by Marcus who took the transition state theory developed by Eyring in 1935 into account. These methods enable the computation of simple estimates of the unimolecular reaction rates from a few characteristics of the potential energy surface.
In classical mechanics, anharmonicity is the deviation of a system from being a harmonic oscillator. An oscillator that is not oscillating in harmonic motion is known as an anharmonic oscillator where the system can be approximated to a harmonic oscillator and the anharmonicity can be calculated using perturbation theory. If the anharmonicity is large, then other numerical techniques have to be used. In reality all oscillating systems are anharmonic, but approximate the harmonic oscillator the smaller the amplitude of the oscillation is.
A molecular vibration is a periodic motion of the atoms of a molecule relative to each other, such that the center of mass of the molecule remains unchanged. The typical vibrational frequencies range from less than 1013 Hz to approximately 1014 Hz, corresponding to wavenumbers of approximately 300 to 3000 cm−1 and wavelengths of approximately 30 to 3 µm.
The rotational partition function relates the rotational degrees of freedom to the rotational part of the energy.
In rotational-vibrational and electronic spectroscopy of diatomic molecules, Hund's coupling cases are idealized descriptions of rotational states in which specific terms in the molecular Hamiltonian and involving couplings between angular momenta are assumed to dominate over all other terms. There are five cases, proposed by Friedrich Hund in 1926-27 and traditionally denoted by the letters (a) through (e). Most diatomic molecules are somewhere between the idealized cases (a) and (b).
Heat transfer physics describes the kinetics of energy storage, transport, and energy transformation by principal energy carriers: phonons, electrons, fluid particles, and photons. Heat is energy stored in temperature-dependent motion of particles including electrons, atomic nuclei, individual atoms, and molecules. Heat is transferred to and from matter by the principal energy carriers. The state of energy stored within matter, or transported by the carriers, is described by a combination of classical and quantum statistical mechanics. The energy is different made (converted) among various carriers. The heat transfer processes are governed by the rates at which various related physical phenomena occur, such as the rate of particle collisions in classical mechanics. These various states and kinetics determine the heat transfer, i.e., the net rate of energy storage or transport. Governing these process from the atomic level to macroscale are the laws of thermodynamics, including conservation of energy.
Vibronic spectroscopy is a branch of molecular spectroscopy concerned with vibronic transitions: the simultaneous changes in electronic and vibrational energy levels of a molecule due to the absorption or emission of a photon of the appropriate energy. In the gas phase vibronic transitions are accompanied by changes in rotational energy also. Vibronic spectra of diatomic molecules have been analysed in detail; emission spectra are more complicated than absorption spectra. The intensity of allowed vibronic transitions is governed by the Franck–Condon principle. Vibronic spectroscopy may provide information, such as bond-length, on electronic excited states of stable molecules. It has also been applied to the study of unstable molecules such as dicarbon, C2, in discharges, flames and astronomical objects.
Molecular symmetry in physics and chemistry describes the symmetry present in molecules and the classification of molecules according to their symmetry. Molecular symmetry is a fundamental concept in the application of Quantum Mechanics in physics and chemistry, for example it can be used to predict or explain many of a molecule's properties, such as its dipole moment and its allowed spectroscopic transitions, without doing the exact rigorous calculations. To do this it is necessary to classify the states of the molecule using the irreducible representations from the character table of the symmetry group of the molecule. Among all the molecular symmetries, diatomic molecules show some distinct features and they are relatively easier to analyze.
Stimulated Raman spectroscopy, also referred to as stimulated raman scattering (SRS) is a form of spectroscopy employed in physics, chemistry, biology, and other fields. The basic mechanism resembles that of spontaneous Raman spectroscopy: a pump photon, of the angular frequency , which is absorbed by a molecule has some small probability of inducing some vibrational transition, as opposed to inducing a simple Rayleigh transition. This makes the molecule emit a photon at a shifted frequency. However, SRS, as opposed to spontaneous Raman spectroscopy, is a third-order non-linear phenomenon involving a second photon—the Stokes photon of angular frequency —which stimulates a specific transition. When the difference in frequency between both photons resembles that of a specific vibrational transition the occurrence of this transition is resonantly enhanced. In SRS, the signal is equivalent to changes in the intensity of the pump and Stokes beams. Employing a pump laser beam of a constant frequency and a Stokes laser beam of a scanned frequency allows for the unraveling of the spectral fingerprint of the molecule. This spectral fingerprint differs from those obtained by other spectroscopy methods such as Rayleigh scattering as the Raman transitions confer to different exclusion rules than those that apply for Rayleigh transitions.
