J | Resultant total angular momentum quantum number, excluding nuclear spins. |
N | Rotational angular momentum quantum number, excluding electron and nuclear spins, in the case where electron spin is present. |
K | Projection of J (or N) on the symmetry axis in the limiting prolate or oblate symmetric top. |
F1 | Resultant angular momentum quantum number including nuclear spin for one nucleus. |
F | Resultant total angular momentum quantum number. |
or | Quantum number employed when F1 is not a good quantum number. This value simply numbers the levels from lowest to highest energy for the same F quantum number. |
1,2,3 1 2 3 |
Vibrational modes () and quantum numbers (). 1 is the highest energy symmetric stretching mode, 2 is the bending mode, and 3 is the asymmetric stretch for XY2 molecules or lowest energy stretch for XYZ molecules. |
U or L | Upper or lower energy level or transition frequency. |
or | Prime or double prime is used to distinguish the upper () and lower () levels in a transition. They occur as superscripts on the quantum numbers. |
Quantum number for vibrational angular momentum. | |
I or (Ii ) | Angular momentum quantum number of nuclear spin for one (or ith) nucleus. |
S | Resultant angular momentum number of electron spins. is the projection of S on the molecular axis. |
Absolute values of the projection of the resultant orbital angular momentum on the molecular axis. | |
Absolute value of the projection of the total electronic angular momentum on the molecular axis. | |
, , | Electronic state designation for which |
A, B, C |
Rotational constants (MHz). These are related to the principal moments of
inertia: |
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B-bar equals (B + C)/2. | |||||||||
, , , D | Quartic centrifugal distortion constants (MHz or kHz). | ||||||||
H, h | Sextic centrifugal distortion constants (MHz or kHz). | ||||||||
L, , G, g | Octic centrifugal distortion constants (MHz). | ||||||||
P, p, F | Dectic centrifugal distortion constants (MHz). | ||||||||
aa(X), ... |
Nuclear electric quadrupole coupling constant along principal axis indicated for nucleus X (MHz). | ||||||||
Product of the nuclear quadrupole coupling constant and the asymmetry parameter for the bending vibrational state. | |||||||||
µa,b | Components of the electric dipole moment along the a- or b-principal axes. | ||||||||
, | Rotation-vibration coefficients in the power series representing B (eq 3). | ||||||||
q | -doubling constant (MHz). | ||||||||
|| , | Components of the magnetic shielding tensor which are parallel and perpendicular to the molecular axis, respectively. | ||||||||
Q | Molecular quadrupole moment relative to the center of mass (esu · cm2). | ||||||||
Electric polarizability anisotropy (cm3). | |||||||||
, || | Components of the magnetic susceptibility tensor which are, respectively, perpendicular and parallel to the molecular axis (erg/G2 · mol). | ||||||||
xx - yy | Magnetic susceptibility anisotropy. | ||||||||
g , g|| | Components of the molecular G tensor which are, respectively, perpendicular and parallel to the molecular axis. g is sometimes denoted g or gJ for linear molecules in the ground state (µN). | ||||||||
gxx - gyy | Anisotropy of the molecular G tensor perpendicular to the molecular axis (µN). | ||||||||
cX or M | Spin rotation constant related to nucleus X (kHz). | ||||||||
SXY | Spin-spin interaction constant between nucleus X and nucleus Y (kHz). | ||||||||
p , p | -type doubling parameters,
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peff | -type doubling constant in the 21/2 state (MHz). | ||||||||
a, b, c, d | Magnetic hyperfine coupling constants (MHz) where,
Here µB is the Bohr magneton, µN is the nuclear magneton, and gN is the nuclear g-value. |
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A | Spin-orbit coupling constants defined by the power series expansion,
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(O)S | Spin-rotation interaction constant (ref [21]).
Coefficient in the Hamiltonian term |
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(ij)S,Tij | Spin-rotation interaction constants where i and j are a, b, or c and the Hamiltonian term is (ij)S NiSj. See Curl and Kinsey [21] and Bowater et al. [22] (for Tij notation) for correspondence to the notation of other workers. | ||||||||
(O)I,aI | Fermi interaction constant and coefficient of the |
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(ij)I | Magnetic dipole-dipole interaction constant in the Hamiltonian term
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(ij)Q | Nuclear electric quadrupole interaction constant in the term
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AS , BS , CS | Combination of spin-rotation constants where
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* | Asterisks in the uncertainty column indicate that the transition frequency is calculated rather than measured. |
(...) | Parentheses in the numerical listings contain measured or estimated
uncertainties. For example, the value 1.407(83) should be interpreted as
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a,b,c | Designate principal axes corresponding to A, B, and C, respectively. |
r(X-Y) | Distance between centers of mass of atoms X and Y (Å). |
XYZ | Angle formed by atoms X, Y, and Z (degrees). |
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