Dipole polarizability of the hydrogen molecule: a single-center calculation

1970 ◽  
Vol 48 (17) ◽  
pp. 1991-1995 ◽  
Author(s):  
M. Cohen ◽  
B. W. Southern
Keyword(s):  
Perturbation Theory ◽  
Hydrogen Molecule ◽  
Polarizability Tensor ◽  
Dipole Polarizability ◽  
Single Center

The leading terms in a single-center expansion of the static dipole polarizability tensor of the hydrogen molecule has been calculated by means of perturbation theory.

The Dipole Polarizability of the Hydrogen Molecular Ion: A Variational Two-Center Calculation

1974 ◽  
Vol 52 (20) ◽  
pp. 3463-3467 ◽  
Author(s):  
R. P. McEachran ◽  
Sharon Smith ◽  
M. Cohen
Keyword(s):  
Electric Dipole ◽  
Hydrogen Molecule ◽  
Moment Function ◽  
Polarizability Tensor ◽  
Dipole Polarizability ◽  
Hydrogen Molecular Ion ◽  
Molecular Ion ◽  
First Order ◽  
Wide Range ◽  
Good Agreement

The electric dipole polarizability tensor of the hydrogen molecule-ion has been calculated variationally over a wide range of internuclear separations, using the accurate two center James (ref. 3) orbital as the unperturbed wavefunction. Our most accurate values, obtained with first order functions containing between three and five variational parameters, are in good agreement with some recent moment function values calculated by Bates (ref. 7).

Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

2020 ◽  
Author(s):  
Kaihua Zhang ◽  
Ty Balduf ◽  
Marco Caricato
Keyword(s):  
Electric Dipole ◽  
Optical Rotation ◽  
Electric Quadrupole ◽  
Polarizability Tensor ◽  
Dipole Polarizability ◽  
Difficult Case ◽  
Computationally Efficient ◽  
Rotation Tensor ◽  
Approximate Methods ◽  
Velocity Gauge

<div> <div> <p> </p><div> <div> <div> <p>This work presents the first simulations of the full optical rotation (OR) tensor at coupled cluster with single and double excitations (CCSD) level in the modified velocity gauge (MVG) formalism. The CCSD-MVG OR tensor is origin independent, and each tensor element can in principle be related directly to experimental measurements on oriented systems. We compare the CCSD results with those from two density functionals, B3LYP and CAM-B3LYP, on a test set of 22 chiral molecules. The results show that the functionals consistently overestimate the CCSD results for the individual tensor components and for the trace (which is related to the isotropic OR), by 10-20% with CAM-B3LYP and 20-30% with B3LYP. The data show that the contribution of the electric dipole-magnetic dipole polarizability tensor to the OR tensor is on average twice as large as that of the electric dipole-electric quadrupole polarizability tensor. The difficult case of (1S,4S)-(–)-norbornenone also reveals that the evaluation of the former polarizability tensor is more sensitive than the latter. We attribute the better agreement of CAM-B3LYP with CCSD to the ability of this functional to better reproduce electron delocalization compared with B3LYP, consistently with previous reports on isotropic OR. The CCSD-MVG approach allows the computation of reference data of the full OR tensor, which may be used to test more computationally efficient approximate methods that can be employed to study realistic models of optically active materials. </p> </div> </div> </div> </div> </div>

Calculations of Polarizabilities and Their Gradients for Electron Energy-Loss Spectroscopy

2008 ◽  
Vol 73 (11) ◽  
pp. 1509-1524 ◽  
Author(s):  
Ivana Paidarová ◽  
Roman Čurík ◽  
Stephan P. A. Sauer
Keyword(s):  
Energy Loss ◽  
Electron Energy ◽  
Theoretical Models ◽  
Basis Set ◽  
Polarizability Tensor ◽  
Dipole Polarizability ◽  
Perfect Agreement ◽  
Representation Method ◽  
Response Method ◽  
Electron Energy Loss

We illustrate for a set of small hydrocarbons, CH4, C2H4, C3H6 and C3H8, the important role of the electric dipole polarizability tensor and its geometric derivatives in theoretical models of electron energy-loss spectra (EELS). The coupled cluster linear response method together with Sadlej's polarized valence triple zeta basis set of atomic orbitals were used to calculate the polarizabilities and polarizability gradients. Incorporation of these ab initio data into the discrete momentum representation method (DMR) leads to perfect agreement between theory and collision experiments.

scholarly journals Rovibrational energy levels of the hydrogen molecule through nonadiabatic perturbation theory

2019 ◽  
Vol 100 (3) ◽  
Author(s):  
Jacek Komasa ◽  
Mariusz Puchalski ◽  
Paweł Czachorowski ◽  
Grzegorz Łach ◽  
Krzysztof Pachucki
Keyword(s):  
Perturbation Theory ◽  
Hydrogen Molecule ◽  
Energy Levels

The potential energy curve and dipole polarizability tensor of mercury dimer

2001 ◽  
Vol 115 (16) ◽  
pp. 7401-7412 ◽  
Author(s):  
Peter Schwerdtfeger ◽  
Ralf Wesendrup ◽  
Gloria E. Moyano ◽  
Andrzej J. Sadlej ◽  
Jörn Greif ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Polarizability Tensor ◽  
Dipole Polarizability ◽  
Energy Curve

scholarly journals Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

2020 ◽  
Author(s):  
Kaihua Zhang ◽  
Ty Balduf ◽  
Marco Caricato
Keyword(s):  
Electric Dipole ◽  
Optical Rotation ◽  
Electric Quadrupole ◽  
Polarizability Tensor ◽  
Dipole Polarizability ◽  
Difficult Case ◽  
Computationally Efficient ◽  
Rotation Tensor ◽  
Approximate Methods ◽  
Velocity Gauge

<div> <div> <p> </p><div> <div> <div> <p>This work presents the first simulations of the full optical rotation (OR) tensor at coupled cluster with single and double excitations (CCSD) level in the modified velocity gauge (MVG) formalism. The CCSD-MVG OR tensor is origin independent, and each tensor element can in principle be related directly to experimental measurements on oriented systems. We compare the CCSD results with those from two density functionals, B3LYP and CAM-B3LYP, on a test set of 22 chiral molecules. The results show that the functionals consistently overestimate the CCSD results for the individual tensor components and for the trace (which is related to the isotropic OR), by 10-20% with CAM-B3LYP and 20-30% with B3LYP. The data show that the contribution of the electric dipole-magnetic dipole polarizability tensor to the OR tensor is on average twice as large as that of the electric dipole-electric quadrupole polarizability tensor. The difficult case of (1S,4S)-(–)-norbornenone also reveals that the evaluation of the former polarizability tensor is more sensitive than the latter. We attribute the better agreement of CAM-B3LYP with CCSD to the ability of this functional to better reproduce electron delocalization compared with B3LYP, consistently with previous reports on isotropic OR. The CCSD-MVG approach allows the computation of reference data of the full OR tensor, which may be used to test more computationally efficient approximate methods that can be employed to study realistic models of optically active materials. </p> </div> </div> </div> </div> </div>

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