International Journal of Quantum Chemistry: Vol 31, No 1

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International Journal of Quantum Chemistry

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International Journal of Quantum Chemistry: Volume 31, Issue 1

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Introduction

Introduction

Articles

Discrete spatial symmetries in energy derivatives

Reaction rates for O + HD → OH + D and O + HD → OD + H

Geometrical energy derivative evaluation with MRCI wave functions

Analysis of the IGLO bond contributions to the ¹³C shielding tensors in the local bond frame

The formation of highly excited H in the reaction H₂⁺(v) + H₂ → H + H

Reactive scattering in hyperspherical coordinates

Symmetry effects in the electronic spectrum of ammonia at low temperature

Correlation balance in basis sets for electronic structure calculations

On the quenching of Li(²p) by HCl: Nonadiabatic effects

Excitation energies, oscillator strengths, and frequency dependent polarizabilities of Be: Comparison of TDHF, EOM (second order), and MCTDHF

Free energy and dispersion forces via response functions

Rotational decoupling of vibrational modes due to rotational excitation: Application to a model of the HDO stretching motions

Crossed-Molecular beam studies of the state-to-state reaction dynamics of charge transfer at low and intermediate energy

Some recent experiments on inelastic electron-molecule collisions at low energies

MBPT and coupled cluster calculation on the neon atom with numerical orbitals

Symposium note: More new desirable computational strategies for ab initio calculations on large molecules, clusters, solids, and crystals

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International Journal of Quantum Chemistry

Journal list menu

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International Journal of Quantum Chemistry: Volume 31, Issue 1

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Masthead

Masthead

Introduction

Introduction

Articles

Discrete spatial symmetries in energy derivatives

Reaction rates for O + HD → OH + D and O + HD → OD + H

Geometrical energy derivative evaluation with MRCI wave functions

Analysis of the IGLO bond contributions to the 13C shielding tensors in the local bond frame

The formation of highly excited H in the reaction H2+(v) + H2 → H + H

Reactive scattering in hyperspherical coordinates

Symmetry effects in the electronic spectrum of ammonia at low temperature

Correlation balance in basis sets for electronic structure calculations

On the quenching of Li(2p) by HCl: Nonadiabatic effects

Excitation energies, oscillator strengths, and frequency dependent polarizabilities of Be: Comparison of TDHF, EOM (second order), and MCTDHF

Free energy and dispersion forces via response functions

Rotational decoupling of vibrational modes due to rotational excitation: Application to a model of the HDO stretching motions

Crossed-Molecular beam studies of the state-to-state reaction dynamics of charge transfer at low and intermediate energy

Some recent experiments on inelastic electron-molecule collisions at low energies

MBPT and coupled cluster calculation on the neon atom with numerical orbitals

Symposium note: More new desirable computational strategies for ab initio calculations on large molecules, clusters, solids, and crystals

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Analysis of the IGLO bond contributions to the ¹³C shielding tensors in the local bond frame

The formation of highly excited H in the reaction H₂⁺(v) + H₂ → H + H

On the quenching of Li(²p) by HCl: Nonadiabatic effects