Graham S. Chandler

TL;DR: In this article, single configuration self-consistent field (SCF) calculations near the Hartree-Fock limit were performed for the ground and selected excited states of the molecules B2+, B2, C2+, C2, N2+, N2, O2+, O2, F2+, F2, CN, CN−, CP, CS, PN, SiC,SiC−, SiN, SDCI, SiO, and SiP.

TL;DR: The construction of structure-factor magnitudes based on normally distributed random perturbations of the experimental values has been used to gauge the accuracy of integrated atomic properties obtained from the wavefunctions, the point at which the constraint procedure should be terminated, and the approximate error in the experimental sigma(k) values.

TL;DR: In this paper, the reduced matrix elements of the U(2n) generators were derived in a basis symmetry adapted to the subgroup U(n) × U (2) (i.e., spin-orbit basis), for the representations appropriate to many-electron systems.

TL;DR: It is found that intermolecular hydrogen bonding is significant at small Si-O-Si angles and weakens as the Si- O-Si angle increases until no stable hydrogen-bond complexes are obtained beyond φSiOSi =168°, angles typically displayed by minerals or polymers.

TL;DR: In this article, the matrix elements of the U(n) generators in the electronic Gel'fand basis were derived and a general matrix element formula was derived which explicitly demonstrates the segment level formalism obtained previously by Shavitt using different methods.