在高斯基数组中计算光电离子化光谱

In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...

Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.

Atomic absorption spectroscopy (AAS) relies on the Beer-Lambert law, which requires that the radiation source emits a narrow range of wavelengths to match the absorption characteristics of the analyte atom. The primary criteria for choosing an appropriate radiation source in AAS is to provide a precise and intense emission at specific wavelengths that will allow accurate detection of the analyte.
Two common narrow-range 'line' sources used in AAS are hollow-cathode lamps (HCLs) and...

When solids, liquids, or condensed gases are heated sufficiently, they radiate some of the excess energy as light. Photons produced in this manner have a range of energies, and thereby produce a continuous spectrum in which an unbroken series of wavelengths is present.

Inductively coupled plasma (ICP) is the most widely used plasma source in atomic emission spectroscopy (AES), also known as Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES). The ICP source, or torch, consists of three concentric quartz tubes with argon gas flowing through them. A spark from a Tesla coil initiates the ionization of argon, generating a high-temperature plasma.
The ions and electrons produced interact with the fluctuating magnetic field created by a water-cooled...

Atomic emission spectroscopy (AES) is an analytical technique used to determine the elemental composition of a sample by analyzing the light emitted from excited atoms. In AES, atoms in a sample are excited to higher energy levels by thermal energy from high-temperature sources, such as plasma, arcs, or sparks. When these excited atoms return to lower energy states, they emit light at specific wavelengths characteristic of each element. The resulting atomic emission spectrum, which consists of...