On the Cartesian Representation of the Molecular Polarizability Tensor Surface by Polynomial Fitting to Ab Initio Data

2021 ◽  
Author(s):  
Oluwaseun Omodemi ◽  
Sarah Sprouse ◽  
Destyni Herbert ◽  
Martina Kaledin ◽  
Alexey L. Kaledin
Keyword(s):  
Ab Initio ◽  
Molecular Polarizability ◽  
Polarizability Tensor ◽  
Polynomial Fitting

Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor

1997 ◽  
Vol 91 (1) ◽  
pp. 105-112 ◽  
Author(s):  
By CLAUDIA G. GIRIBET ◽  
MA. DOLORES DEMARCO ◽  
MARTIN C. RUIZ DE AZUA ◽  
RUBEN H. CONTRERAS
Keyword(s):  
Ab Initio ◽  
Molecular Polarizability ◽  
Polarizability Tensor

Analysis of molecular polarizabilities and polarizability derivatives in H2, N2, F2, CO, and HF, with the theory of atoms in molecules

1996 ◽  
Vol 74 (6) ◽  
pp. 1139-1144 ◽  
Author(s):  
Kathleen M. Gough ◽  
Margaret M. Yacowar ◽  
Richard H. Cleve ◽  
Jason R. Dwyer
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Atoms In Molecules ◽  
Molecular Polarizability ◽  
Molecular Orbital Calculations ◽  
Induced Dipole ◽  
Order Of Magnitude ◽  
Atomic Dipole ◽  
Molecular Polarizabilities

Ab initio molecular orbital calculations have been performed on the title molecules at the SCF-HF and MP2 levels to obtain molecular polarizabilities and the derivatives associated with bond stretch. The wave functions from these calculations have been analyzed with the theory of atoms in molecules (AIM). Both the polarizability and its derivative are successfully reconstructed from AIM terms representing the transfer of charge between atoms (CT = charge transfer) and the rearrangement of charge within an atomic basin (AD = atomic dipole). The results for the diatomics are compared to each other and to the alkanes studied previously. Equilibrium polarizabilities are qualitatively explained with reference to atomic electronegativity and type of bonding. While derivatives of the mean molecular polarizability differ by a factor of two at most, individual contributions vary by an order of magnitude. The derivatives along the bond axis for H2 are ΔCT = 2.06 and ΔAD = −0.62 × 10−30 C m/V, while for N2 they are ΔCT = 13.77 and ΔAD = −10.00 × 10−30 C m/V. The common feature observed is that as the induced dipole due to charge transfer increases, the induced dipole due to changes in the atomic dipole also increases and opposes it. Key words: diatomic molecules, molecular polarizability, molecular polarizability derivative, theory of atoms in molecules, ab initio molecular orbital calculations.

Molecular Polarizability Tensor of Alkanes

1973 ◽  
Vol 253O (1) ◽  
Author(s):  
Quach Dang Trien ◽  
V. M. Tatevsky
Keyword(s):  
Molecular Polarizability ◽  
Polarizability Tensor

Collision-induced Raman spectra and diatom polarizabilities of the rare gases – an update

1981 ◽  
Vol 59 (10) ◽  
pp. 1459-1474 ◽  
Author(s):  
Michael H. Proffitt ◽  
J. W. Keto ◽  
Lothar Frommhold
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Incident Beam ◽  
Polarizability Tensor ◽  
Rare Gas ◽  
Rare Gases ◽  
Spectroscopic Measurements ◽  
Tensor Invariants ◽  
Wide Range ◽  
First Time

Calibrated Raman spectra of the rare gas homonuclear diatoms are obtained over a wide range of intensities, with polarizations of the incident beam parallel and perpendicular to the direction of observation. From the resulting spectra [Formula: see text], [Formula: see text], the polarized (P) and depolarized[Formula: see text] components are separated for the first time for the diatoms of 3He, Ar, Kr, and Xe. For direct comparison with the measurements, wave mechanical lineshapes are computed using models of the diatom polarizability tensor invariants as input. New empirical trace and anisotropy functions, consistent with the spectroscopic measurements, are thus obtained for the rare gases. We compare these where possible with existing measurements and ab initio computations.

ChemInform Abstract: MOLECULAR POLARIZABILITY TENSOR OF ALKANES

1973 ◽  
Vol 4 (46) ◽  
pp. no-no
Author(s):  
QUACH DANG TRIEU QUACH DANG TRIEU ◽  
V. M. TATEVSKY
Keyword(s):  
Molecular Polarizability ◽  
Polarizability Tensor

Ab initio analysis of C-H and C-C stretching intensities in Raman spectra of hydrocarbons

2000 ◽  
Vol 78 (7) ◽  
pp. 1035-1043 ◽  
Author(s):  
Kathleen M Gough ◽  
Jason R Dwyer ◽  
Richard Dawes
Keyword(s):  
Raman Scattering ◽  
Ab Initio ◽  
Chain Length ◽  
Raman Spectra ◽  
Atoms In Molecules ◽  
Molecular Polarizability ◽  
Saturated Hydrocarbons ◽  
Work Location ◽  
Location Type ◽  
Significant Factors

Molecular polarizability and changes in the polarizability associated with the stretch of C–C and C–H bonds have been calculated for thirty-four saturated hydrocarbons, including the series of n-alkanes to C15, as well as several cyclo- and bicycloalkanes, propellanes, prismanes, and hedranes. The ab initio results (HF/D95(d,p)) are compared to experimental Raman trace scattering intensities where such information is available. Possible factors governing trends in the magnitude of the derivatives are considered. For the C–C stretches, chain length and position along the chain are the most important factors for the n-alkanes, whereas strain appears to be significant for the ring and caged structures. For the C–H stretches, the most significant factors are the same as those found in our earlier work: location, type, and orientation relative to the carbon skeleton.Key words: hydrocarbons, Raman scattering intensities, molecular polarizability, polarizability derivatives, theory of atoms in molecules.

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