Coupled Hartree-Fock dipole polarizabilities of the smaller n-alkanes C < inf> n H < inf> 2n+2 (n≤7)
Document Type
Article
Publication Date
1-1-1990
Abstract
We have calculated the dipole polarizabilities of the "chain" alkanes CnH2n+2 (n ≤7) using the coupled Hartree-Fock method. Our average values are 97%-98% of gas phase experimental values. For the larger alkanes, each CH2 unit adds 12.3 a.u. to the average value (within 2%). The anisotropic polarizability also agrees well with gas phase experimental values, but it continues to increase with the length of the chain. We have also obtained dipole moments for the odd alkanes-propane, pentane, and heptane. For propane, there is a gas phase experimental value with which we agree quite well. © 1990 American Institute of Physics.
Publication Title
The Journal of Chemical Physics
Recommended Citation
Beck, D.,
&
Gay, D.
(1990).
Coupled Hartree-Fock dipole polarizabilities of the smaller n-alkanes C < inf> n H < inf> 2n+2 (n≤7).
The Journal of Chemical Physics,
93(10), 7264-7267.
http://doi.org/10.1063/1.459449
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/8950