Addition and expansion theorems for complete orthonormal sets of exponential-type orbitals in coordinate and momentum representations.
作者信息
Guseinov Israfil
机构信息
Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, Canakkale, Turkey.
出版信息
J Mol Model. 2003 Jun;9(3):135-41. doi: 10.1007/s00894-002-0109-6. Epub 2003 Apr 2.
PMID:12687432
Abstract
Analytical properties of new complete orthonormal sets of Psi(alpha) exponential-type orbitals (Psi(alpha)-ETOs where alpha=1, 0, -1, -2, em leader ), introduced by the author as finite linear combinations of Slater-type orbitals (STOs), are studied. Addition and expansion theorems for Psi(alpha)-ETOs are obtained in both coordinate and momentum representations. Using expressions of Psi(alpha)-ETOs in terms of STOs, the new methods are suggested to calculate multicenter multielectron integrals over STOs.
摘要
相似文献
1
Addition and expansion theorems for complete orthonormal sets of exponential-type orbitals in coordinate and momentum representations.
J Mol Model. 2003 Jun;9(3):135-41. doi: 10.1007/s00894-002-0109-6. Epub 2003 Apr 2.
2
Addition theorems for Slater-type orbitals and their application to multicenter multielectron integrals of central and noncentral interaction potentials.
J Mol Model. 2003 Jun;9(3):190-4. doi: 10.1007/s00894-003-0134-0. Epub 2003 May 14.
3
One-range addition theorems for derivatives of Slater-type orbitals.
J Mol Model. 2004 Jun;10(3):212-5. doi: 10.1007/s00894-004-0188-7. Epub 2004 Mar 17.
4
Unified treatment of multicenter integrals of integer and noninteger u Yukawa-type screened Coulomb type potentials and their derivatives over Slater orbitals.
J Chem Phys. 2004 May 22;120(20):9454-7. doi: 10.1063/1.1711595.
5
New complete orthonormal sets of hyperspherical harmonics and their one-range addition and expansion theorems.
J Mol Model. 2006 Sep;12(6):757-61. doi: 10.1007/s00894-005-0093-8. Epub 2006 Jan 17.
6
Use of psi(alpha)-ETOs in the unified treatment of electronic attraction, electric field and electric field gradient multicenter integrals of screened Coulomb potentials over Slater orbitals.
J Mol Model. 2004 Feb;10(1):19-24. doi: 10.1007/s00894-003-0164-7. Epub 2003 Nov 26.
7
Calculation of molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals and basic one-center Coulomb integrals.
J Mol Model. 2002 Apr;8(4):145-9. doi: 10.1007/s00894-002-0079-8.
8
Addition theorems for Slater-type orbitals in momentum space and their application to three-center overlap integrals.
J Mol Model. 2005 Mar;11(2):124-7. doi: 10.1007/s00894-004-0230-9. Epub 2005 Jan 25.
9
Computation of multicenter overlap integrals with Slater-type orbitals using psi(alpha)-ETOs.
J Mol Model. 2003 Oct;9(5):325-8. doi: 10.1007/s00894-003-0151-z. Epub 2003 Sep 4.
10
Evaluation of two-center Coulomb and hybrid integrals over complete orthonormal sets of Ψα-ETO using auxiliary functions.
J Mol Model. 2011 Apr;17(4):851-6. doi: 10.1007/s00894-010-0777-6. Epub 2010 Jun 25.
引用本文的文献
1
New complete orthonormal sets of hyperspherical harmonics and their one-range addition and expansion theorems.
J Mol Model. 2006 Sep;12(6):757-61. doi: 10.1007/s00894-005-0093-8. Epub 2006 Jan 17.
2
Addition theorems for Slater-type orbitals in momentum space and their application to three-center overlap integrals.
J Mol Model. 2005 Mar;11(2):124-7. doi: 10.1007/s00894-004-0230-9. Epub 2005 Jan 25.
3
Use of psi(alpha)-ETOs in the unified treatment of electronic attraction, electric field and electric field gradient multicenter integrals of screened Coulomb potentials over Slater orbitals.
J Mol Model. 2004 Feb;10(1):19-24. doi: 10.1007/s00894-003-0164-7. Epub 2003 Nov 26.
Zotero 插件