Quantum Chemistry
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Journal Articles Refereed

A note on Wibergtype atomic valencies for a 3electron 3centre valence bond structure

Aatom valence for the 2electron 3centre valence bond structure Y o A o B

Ab initio calculations and qualitative valence bond considerations for H(2)NNO(2) (nitramide) and H(2)NNO (nitrosamine)

Ab initio doublezeta (D95) valence bond calculations for the ground states of NO2, O3, and ClO2

Ab initio doublezeta (D95) valence bond calculations for the ground states of S2N2 and S4(2+)

Accounting for the differences in the structures and relative energies of the highly homoatomic np(pi)np(pi) (n >= 3)bonded S2I42+, the SeI pibonded Se2I42+, and their higherenergy isomers by AIM, MO, NBO, and VB methodologies

Aspects of threeelectron twocentre, fourelectron threecentre and sixelectron fivecentre bonding in cycloimmonium ylides

Core molecular orbital contribution to N2O isomerization as studied using theoretical electron momentum spectroscopy

Corrigendum to “A note on some valence bond calculations for the groundstate of the hydrogen molecule” Inorg. Chim. Acta 358 (2005) 4049–4050

Dissociative electron transfer to and from pyrimidine cyclobutane dimers: An electrochemical study

Electron density fitting for the Coulomb problem in relativistic densityfunctional theory

Evaluation of the Coulomb energy in relativistic selfconsistentfield theory

Higherorder relativistic corrections to the vibration–rotation levels of H2S

Increased valence (qualitative valence bond) descriptions of the electronic structures of electronrich fluorinecontaining molecules

Increased valence or electronic hypervalence for symmetrical threecentre molecular orbital configurations

Increasedvalence or electronic hypervalence for a diatomic oneelectron bond

Model valencebond studies of aspects of electron conduction along a linear chain of lithium atoms

Parametrized valence bond studies of the origin of the NF bond lengthenings of FNO2 and FNO

Pauling threeelectron bonds and increasedvalence structures as components of the "intellectual heritage" of qualitative valence bond theory

Pseudo oneelectron bonds and atomic valencies for some increasedvalence and nonpaired spatial orbital valence bond structures

QuantumChemistry formulae for atomic shell structure, separation of variables, valence, HartreeFock/Huckel orbitals and electron transfer matrix element

Rearrangements in model peptidetype radicals via intramolecular hydrogenatom transfer

Relativistic calculation of hyperfine and electron spin resonance parameters in diatomic molecules

Relativistic density functional theory using Gaussian basis sets

Reply to comment "Electronic reorganization in 1,3dipolar cycloaddition of fulminic acid to acetylene"

Revisions to expressions for atomic valencies for 3electron 3centre and 4electron 3centre valence bond structures

The Na+H2 cation complex: Rotationally resolved infrared spectrum, potential energy surface, and rovibrational calculations

The dirac equation in the algebraic approximation: VIII. Comparison of finite basis set and finite element molecular DiracHartreeFock calculations for the H2, LiH, and BH ground states

The effects of fluorine and chlorine substituents across the fjords of bifluorenylidenes: Overcrowding and stereochemistry

The electronic structure of alkali aurides. A fourcomponent DiracKohnSham study

The interconversion of N12 to N8 and two equivalents of N2

Tutorial review: Bohr circular orbit diagrams for some fluorinecontaining molecules

Twoelectron relativistic corrections to the potential energy surface and vibrationrotation levels of water

Valence bond and molecular orbital studies of the AF bond lengths in some AF(n) type molecules and their fluorinated cations

Valence bond and molecular orbital studies of three N2O isomers, and valence bond representations for some azide decompositions

Valence bond formulations of mechanisms for the formation and decomposition of N2O5

Valence bond formulations of the identity hydrogen abstraction reaction, X center dot+HX '> XH+X 'center dot, with reactantlike and productlike complexes

Valence bond structures for the D2h isomer of N2O4 and some isomers of S3O2 and S3O

Valence bond studies of N5(+)

Valence bond studies of N2F+

Valence orbital electron momentum spectroscopy for N2O

Major Reports And Working Papers

Research Book Chapters
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