NDLI: Structure, stability and energetics of the neutral and singly and doubly ionized first- and second-row hydrides

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Faraday Symposia of the Chemical Society Vol -19

General introduction. Computational quantum chemistry – 1984

The Lennard-Jones lecture: the value of very-high-accuracy calculations in quantum chemistry

Silacyclobutadiene: singlet and triplet geometries, vibrational frequencies and electronic structures

Potential-energy surfaces for chemical reactions. Dimerization of CH₂ and SiH₂, the S_N2 reaction in gas-phase clusters and CH activation in transition-metal complexes

Calculation of molecular spectra. Electronic transitions, vibrational patterns and radiative lifetimes of spin-allowed and spin-forbidden transitions

Ab initio Hartree–Fock calculations for periodic systems

Generalizations of the multiconfigurational time-dependent Hartree–Fock approach

Current status of the multiconfiguration–configuration interaction (MC–CI) method as applied to molecules containing transition-metal atoms

Structure, stability and energetics of the neutral and singly and doubly ionized first- and second-row hydrides

Ab initio calculations on weakly bonded systems

MCSCF gradient calculation of transition structures in organic reactions

Studies of molecular states using spin-coupled valence-bond theory

Numerical perturbation calculations for diatomic molecules

General discussion ( Faraday Symposia of the Chemical Society Vol -19 )

Additional remarks

List of posters

Faraday Symposia of the Chemical Society Vol -9

Faraday Symposia of the Chemical Society Vol -8

Faraday Symposia of the Chemical Society Vol -7

Faraday Symposia of the Chemical Society Vol -6

Structure, stability and energetics of the neutral and singly and doubly ionized first- and second-row hydrides

Content Provider	Royal Society of Chemistry (RSC)
Author	Hillier, Ian H. Pope, Susan A. Guest, Martyn F.
Copyright Year	1984
Abstract	Geometry-optimization studies have been carried out on the neutral and singly and doubly ionized states of the first- and second-row hydrides, AHm+n(A = nitrogen, oxygen, phosphorus, sulphur; m= 0, 1, 2; n= 1, 2, 3; except H3O and H3S) and AHm+4(A = nitrogen, phosphorus; m= 0, 1, 2). Calculations have been performed at both the SCF and CASSCF levels. Comparison with experimental geometries show that for the first-row hydrides, the underestimation of the bond lengths and overestimation of the bond angles found at the SCF level are successfully corrected at this MCSCF level. For the second-row hydrides the errors in the SCF values are smaller, whilst the subsequent MCSCF corrections are close to those for the first-row hydrides, yielding poorer agreement with experimental geometries. Barriers to deprotonation of the dications have been calculated to interpret mass-spectrometric charge-stripping data. All the dications studied, except OH2+, NH2+, H2O2+ and NH2+4, have relatively large barriers, in qualitative agreement with experiment. The calculated adiabatic ionization energies for the monocations of nitrogen and oxygen are, except for NH+4, significantly larger than the experimental values. This discrepancy is unlikely to reflect inadequancies in the calculations and points to excited vibrational states of the monocations being involved experimentally.
Starting Page	109
Ending Page	123
Page Count	15
File Format	PDF
ISSN	03015696
Volume Number	19
Journal	Faraday Symposia of the Chemical Society
DOI	10.1039/FS9841900109
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	SCF Rugby league positions Nitrogen Oxygen Phosphorus Nucleophile Covalent bond Hydrogen peroxide Ionization
Content Type	Text
Resource Type	Article

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