Computation of Overlap, Kinetic and Nuclear Attraction Integrals by a Novel Method

Gökhan BUDAK; Abdulhalik KARABULUT; Lütfü DEMİR; Nagif Sefteroğlu NABİYEV

Makale detayları

Computation of Overlap, Kinetic and Nuclear Attraction Integrals by a Novel Method

Yazarlar:

Gökhan BUDAK | Abdulhalik KARABULUT | Lütfü DEMİR | Nagif Sefteroğlu NABİYEV

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Physics 2001 Vol.25 Issue 3, pp.237-248

Belge Tipi:

Makale

Yayın Tarihi:

2/2001

Belge Dili:

Türkçe

Document ID (Org No.):

2000762464

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101

Anahtar kelimeler:

Özet:

 

A new way of computing overlap, kinetic and nuclear attraction  integrals over Slater functions by means of optimized Gaussian  expansion is proposed.  This article is concerned with the  construction of the general algorithm for evaluating the three  integrals.  These integral formulae presented in the form of a series  whose terms are the analytical function of inter-atomic distances.  In  the present method, unlike many other popular methods, the numerical  integration procedure is unnecessary since it does not contain the  incomplete gamma function.  The present scheme has been programmed in  standard Fortran-77 and tested for various orbitals.  The result of  the calculation are compared with the literature data.

 

A new way of computing overlap, kinetic and nuclear attraction  integrals over Slater functions by means of optimized Gaussian  expansion is proposed.  This article is concerned with the  construction of the general algorithm for evaluating the three  integrals.  These integral formulae presented in the form of a series  whose terms are the analytical function of inter-atomic distances.  In  the present method, unlike many other popular methods, the numerical  integration procedure is unnecessary since it does not contain the  incomplete gamma function.  The present scheme has been programmed in  standard Fortran-77 and tested for various orbitals.  The result of  the calculation are compared with the literature data.

Makale detayları

Computation of Overlap, Kinetic and Nuclear Attraction Integrals by a Novel Method

Yazarlar:

Gökhan BUDAK | Abdulhalik KARABULUT | Lütfü DEMİR | Nagif Sefteroğlu NABİYEV

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Physics 2001 Vol.25 Issue 3, pp.237-248

Belge Tipi:

Makale

Yayın Tarihi:

2/2001

Belge Dili:

Türkçe

Document ID (Org No.):

2000762464

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101

Turk. J. Phys.

25

(2001)

237-248. Full text: pdf Other articles published in the same issue: Turk. J. Phys.

vol.25

iss.3.

Sayı

Makale detayları

Computation of Overlap, Kinetic and Nuclear Attraction Integrals by a Novel Method

Yazarlar: Gökhan BUDAK | Abdulhalik KARABULUT | Lütfü DEMİR | Nagif Sefteroğlu NABİYEV

Yayıncı: TUBITAK

Dergi: Turkish Journal of Physics 2001 Vol.25 Issue 3, pp.237-248

Belge Tipi: Makale

Yayın Tarihi: 2/2001

Belge Dili: Türkçe

Document ID (Org No.): 2000762464

Sıklık: İki Aylık

eISSN: 1303-6122

pISSN: 1300-0101

Turk. J. Phys.

25

(2001)

237-248. Full text: pdf Other articles published in the same issue: Turk. J. Phys.

vol.25

iss.3.

Sayı

Yazarlar:

Gökhan BUDAK | Abdulhalik KARABULUT | Lütfü DEMİR | Nagif Sefteroğlu NABİYEV

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Physics 2001 Vol.25 Issue 3, pp.237-248

Belge Tipi:

Makale

Yayın Tarihi:

2/2001

Belge Dili:

Türkçe

Document ID (Org No.):

2000762464

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101