Molecular Structure: Difference between revisions
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'''Molecular structure''' ('''molecular geometry''') is a one of the most fundamental properties of molecules, which characterizes spatial positions of the atoms that constitute a molecule. This term is usually referred to the geometrical structure of molecules in gas phase. | '''Molecular structure''' ('''molecular geometry''') is a one of the most fundamental properties of molecules, which characterizes spatial positions of the atoms that constitute a molecule. This term is usually referred to the geometrical structure of molecules in gas phase. | ||
== Types of molecular structure == | |||
{| class="wikitable" | |||
|- style="border-bottom: 2pt solid" | |||
! Type | |||
! Description | |||
! Methods | |||
|- | |||
| ''r''<sub>e</sub> | |||
| Equilibrium structure. | |||
| QC | |||
|- | |||
| ''r''<sub>g</sub> | |||
| Thermally averaged structure. Geometrically inconsistent. | |||
| GED | |||
|- | |||
| ''r''<sub>a</sub> | |||
| Average structure used for calculation of molecular scattering intensity. | |||
| GED | |||
|- | |||
| ''r''<sub>s</sub> | |||
| Effective structure derived from isotopic differences in rotational constants. | |||
| MW, HRMS | |||
|- | |||
| ''r''<sub>0</sub> | |||
| Effective structure derived from rotational constants of zero-point vibrational level. | |||
| MW, HRMS | |||
|} | |||
Abbreviations are: | |||
* QC -- Quantum-chemical calculations | |||
* GED -- Gas electron diffraction | |||
* MW -- Microwave spectroscopy | |||
* HRMS -- High resolution molecular spectroscopy | |||
Revision as of 16:21, 1 September 2015
Molecular structure (molecular geometry) is a one of the most fundamental properties of molecules, which characterizes spatial positions of the atoms that constitute a molecule. This term is usually referred to the geometrical structure of molecules in gas phase.
Types of molecular structure
| Type | Description | Methods |
|---|---|---|
| re | Equilibrium structure. | QC |
| rg | Thermally averaged structure. Geometrically inconsistent. | GED |
| ra | Average structure used for calculation of molecular scattering intensity. | GED |
| rs | Effective structure derived from isotopic differences in rotational constants. | MW, HRMS |
| r0 | Effective structure derived from rotational constants of zero-point vibrational level. | MW, HRMS |
Abbreviations are:
- QC -- Quantum-chemical calculations
- GED -- Gas electron diffraction
- MW -- Microwave spectroscopy
- HRMS -- High resolution molecular spectroscopy