New analytical expressions, symmetry relations and numerical solutions for the rotational overlap integrals

Akdemir S. O., Eryilmaz S. D., Oztekin E.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, cilt.112, sa.6, ss.1585-1591, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 112 Sayı: 6
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1002/qua.23158
  • Dergi Adı: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1585-1591
  • Anahtar Kelimeler: rotational overlap integrals, reduced rotation matrix elements, Jacobi polynomials, COLLISION CROSS-SECTION, EXCITED MOLECULES, LAMBDA-DOUBLETS, ELECTRONIC ASYMMETRY, ENERGY-TRANSFER, TRANSITIONS, CLARIFICATION, REDUCTION
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

In this article, extremely simple analytical formulas are obtained for rotational overlap integrals which occur in integrals over two reduced rotation matrix elements. The analytical derivations are based on the properties of the Jacobi polynomials and beta functions. Numerical results and special values for rotational overlap integrals are obtained by using symmetry properties and recurrence relationships for reduced rotation matrix elements. The final results are of surprisingly simple structures and very useful for practical applications. (c) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012