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2D MAXY-JRES NMR spectroscopy of CHnCHm (CA nCXm) groups: Product operator theory and simulation
(2007)
There exist a variety of multi-pulse NMR experiments for spectral editing of complex molecules in solution. Maximum quantum correlation NMR spectroscopy (MAXY NMR) is one of the techniques for distinguishing CHn groups by ...
Hartree-Fock-Roothaan calculations for ground states of some atoms using minimal basis sets of integer and noninteger n-STOs
(2004)
Hartree-Fock-Roothaan (HFR) calculations for ground states of some atoms, i.e. He, Be, Ne, Ar, and Kr have been performed using minimal basis sets of Slater type orbitals (STOs) with integer and noninteger principal quantum ...
PENDANT 13C NMR spectroscopy applied to CHn groups
(2006)
Polarization enhancement nurtured during attached nucleus testing (PENDANT) NMR spectroscopy gives signals of quaternary carbon atoms in addition to signals indicative of CH, CH2 and CH3 groups. In this study, using product ...
Symbolic calculation of two-center overlap integrals over slater-type orbitals
(Chinese Chemical Society Taiwan, 2004)
Two-center overlap integrals over Slater type orbitals (STOs) have been expressed in terms of the well-known Mulliken's integrals Bn(pt) using Rodrigues's formula for normalized associated Legendre functions. A computer ...
Evaluation of multicenter nuclear attraction integrals by the use of translation formula for slater type orbitals
(International Academic Publishers, 2003)
By the use of translation formula for Slater type Orbitals (STOs), three-center nuclear attraction integrals are represented in terms of two-center overlap and nuclear attraction integrals. The computing results for the ...
