## IMPLICATIONS OF RELATIVISTIC CONFIGURATIONS AND BAND STRUCTURES IN THE PHYSICS OF BIO-MOLECULES AND SOLIDS

Publication: Research - peer-review › Conference article – Annual report year: 2008

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**IMPLICATIONS OF RELATIVISTIC CONFIGURATIONS AND BAND STRUCTURES IN THE PHYSICS OF BIO-MOLECULES AND SOLIDS.** / Islam, M. Fhokrul; Bohr, Henrik; Malik, F. B.

Publication: Research - peer-review › Conference article – Annual report year: 2008

### Harvard

*International Journal of Modern Physics B*, vol 22, no. 25-26, pp. 4407-4417. DOI: 10.1142/S0217979208050164

### APA

*International Journal of Modern Physics B*,

*22*(25-26), 4407-4417. DOI: 10.1142/S0217979208050164

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*International Journal of Modern Physics B*. 2008, 22(25-26). 4407-4417. Available: 10.1142/S0217979208050164

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TY - CONF

T1 - IMPLICATIONS OF RELATIVISTIC CONFIGURATIONS AND BAND STRUCTURES IN THE PHYSICS OF BIO-MOLECULES AND SOLIDS

AU - Islam,M. Fhokrul

AU - Bohr,Henrik

AU - Malik,F. B.

PY - 2008

Y1 - 2008

N2 - Beyond the second row of elements in the Mendeleev periodic table, the consideration of the relativistic effect is important in determining proper configurations of atoms and ions, in many cases. Many important quantities of interest in determining physical and chemical properties of matter, such as the effective charge, root mean square radii, and higher moments of radii used in many calculations, e.g. in the determinations of legend stabilization bond energies depend on whether the treatment is relativistic or not. In general, these quantities for a given l-orbital having two different j-values, e.g. d(3/2) and d(5/2), differ from each other, hence, making it necessary to treat them as separate orbitals. This also necessitates characterizing bands with their j-values in many instants and not l-values, particularly for "d" and f-orbitals. For example, in Au, 5d(3/2) and 5d(5/2) are to be dealt with as two distinct bands. The observed enhancement of laser induced field emission in W, which is not understood in terms of non-relativistic band-structures, can be explained in terms of the expected relativistic band structure. Spin-orbit coupling, which is the manifestation of the relativistic effect, is a prime factor in facilitating intersystem crossing in bio-molecules.

AB - Beyond the second row of elements in the Mendeleev periodic table, the consideration of the relativistic effect is important in determining proper configurations of atoms and ions, in many cases. Many important quantities of interest in determining physical and chemical properties of matter, such as the effective charge, root mean square radii, and higher moments of radii used in many calculations, e.g. in the determinations of legend stabilization bond energies depend on whether the treatment is relativistic or not. In general, these quantities for a given l-orbital having two different j-values, e.g. d(3/2) and d(5/2), differ from each other, hence, making it necessary to treat them as separate orbitals. This also necessitates characterizing bands with their j-values in many instants and not l-values, particularly for "d" and f-orbitals. For example, in Au, 5d(3/2) and 5d(5/2) are to be dealt with as two distinct bands. The observed enhancement of laser induced field emission in W, which is not understood in terms of non-relativistic band-structures, can be explained in terms of the expected relativistic band structure. Spin-orbit coupling, which is the manifestation of the relativistic effect, is a prime factor in facilitating intersystem crossing in bio-molecules.

U2 - 10.1142/S0217979208050164

DO - 10.1142/S0217979208050164

M3 - Conference article

VL - 22

SP - 4407

EP - 4417

JO - International Journal of Modern Physics B

T2 - International Journal of Modern Physics B

JF - International Journal of Modern Physics B

SN - 0217-9792

IS - 25-26

ER -