A Wannier-function-based ab initio Hartree–Fock study of polyethylene
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چکیده
منابع مشابه
A Wannier-function-based ab initio Hartree-Fock study of polyethylene
In the present letter, we report the extension of our Wannier-function-based ab initio Hartree-Fock approach—meant originally for three-dimensional crystalline insulators—to deal with quasi-one-dimensional periodic systems such as polymers. The system studied is all-transoid polyethylene, and results on optimized lattice parameters, cohesive energy and the band structure utilizing 6-31G** basis...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 1998
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(98)00850-1