ChemInform Abstract: ELECTRONIC STATES OF ORGANIC MOLECULES. 6. DIPOLE AND QUADRUPOLE MOMENTS: THE SIGN OF THE DIPOLE MOMENT FOR CYCLOPROPENE AND THE MICROWAVE SPECTRUM OF 3,3-DIMETHYLCYCLOPROPENE

Abstract Theoretical expressions for the molecular parameters in the effective rotorsional Hamiltonian in a strong magnetic field are derived from a second order perturbation treatment within the electronic states which was adapted to the presence of a large am plitude internal motion. The technique developed m ay be o f use also in other applications where it should be necessary to go beyond the Born-Oppenheimer approximation. By use o f the theoretical expressions it is now possible to use experimentally determined Zeeman data to derive “experimental values” for the molecular electric quadrupole moments, the paramagnetic susceptibilities, the second m om ents o f the electron charge distribution, and the sign of the molecular electric dipole moment also for low barrier molecules.

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ELECTRONIC STRUCTURE WITH A DIPOLE MOMENT CALCULATION OF THE LOW-LYING ELECTRONIC STATES OF THE KHe MOLECULE

Журнал структурной химии ◽

10.15372/jsc20170104 ◽

2017 ◽

Keyword(s):

Electronic Structure ◽

Dipole Moment ◽

Electronic States

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Microwave spectrum, dipole moment, and conformation of ethanedithiol

The Journal of Chemical Physics ◽

10.1063/1.447743 ◽

1984 ◽

Vol 81 (2) ◽

pp. 1051-1053 ◽

Cited By ~ 20

Author(s):

R. N. Nandi ◽

Chun‐Fu Su ◽

Marlin D. Harmony

Keyword(s):

Dipole Moment ◽

Microwave Spectrum

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The Microwave Spectrum of 3,4-Dihydro-1,2-Pyran

Zeitschrift für Naturforschung A ◽

10.1515/zna-1985-0909 ◽

1985 ◽

Vol 40 (9) ◽

pp. 913-919

Author(s):

Juan Carlos López ◽

José L. Alonso

Keyword(s):

Dipole Moment ◽

Excited States ◽

Ground State ◽

Principal Axis ◽

Microwave Spectrum ◽

Average Intensity ◽

Ring Conformation ◽

Vibrationally Excited ◽

Rotational Constants ◽

Displacement Measurements

Abstract The rotational transitions of 3,4-dihydro-1,2-pyran in the ground state and six vibrationally excited states have been assigned. The rotational constants for the ground state (A = 5198.1847(24), B = 4747.8716(24) and C = 2710.9161(24) have been derived by fitting μa, μb and μc-type transitions. The dipole moment was determined from Stark displacement measurements to be 1.400(8) D with its principal axis components |μa| =1.240(2), |μb| = 0.588(10) and |μc| = 0.278(8) D. A model calculation to reproduce the ground state rotational constants indicates that the data are consistent with a twisted ring conformation. The average intensity ratio gives vibrational separations between the ground and excited states of the ring-bending and ring-twisting modes of ~ 178 and ~ 277 cm-1 respectively.

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