Intermolecular potentials, internal motions, and spectra of van der Waals and hydrogen-bonded complexes
PES Wormer, A van der Avoird - Chemical reviews, 2000 - ACS Publications
This review deals with the relation between intermolecular potentials and the spectra of van
der Waals molecules. Intermolecular potentials cannot be measured directly, but the …
der Waals molecules. Intermolecular potentials cannot be measured directly, but the …
Experimental and theoretical challenges in the chemistry of noncovalent intermolecular interaction and clustering
CE Dykstra, JM Lisy - Journal of Molecular Structure: THEOCHEM, 2000 - Elsevier
The weak, noncovalent interactions among molecules at long range and as close as van der
Waals contact form a crucial contemporary frontier for chemical physics, one with many …
Waals contact form a crucial contemporary frontier for chemical physics, one with many …
The nature of interactions in the ionic crystal of 3-pentenenitrile, 2-nitro-5-oxo, ion (− 1), sodium
The hybrid variation− perturbation many-body interaction energy decomposition scheme
has been applied to analyze the physical nature of interactions in the ionic 3-pentenenitrile …
has been applied to analyze the physical nature of interactions in the ionic 3-pentenenitrile …
Intermolecular interactions in solution: Elucidating the influence of the solvent
RW Gora, W Bartkowiak, S Roszak… - The Journal of chemical …, 2004 - pubs.aip.org
A new approach for the analysis of intermolecular interactions in a solution is proposed. The
changes in the interaction energy components due to the solvent effects are estimated on …
changes in the interaction energy components due to the solvent effects are estimated on …
Photolysis of hydrogen chloride embedded in the first argon solvation shell: Rotational control and quantum dynamics of photofragments
P Žďánská, B Schmidt, P Jungwirth - The Journal of chemical physics, 1999 - pubs.aip.org
Under standard conditions reaction yields are connected with terms like free energy
differences and thermal distributions. However, many modern experimental techniques …
differences and thermal distributions. However, many modern experimental techniques …
Interaction potentials and vibrational effects in the acetylene dimer
K Shuler, CE Dykstra - The Journal of Physical Chemistry A, 2000 - ACS Publications
Ab initio calculations were carried out for critical point regions of the acetylene dimer
potential surface with different basis sets, with and without the inclusion of counterpoise …
potential surface with different basis sets, with and without the inclusion of counterpoise …
Nonadditive intermolecular forces in Arn–HF van der Waals clusters: Effects on the HF vibrational frequency shift
The effects of nonadditive forces on Arn–HF van der Waals clusters are investigated for n 2,
3, 4, and 12. The pair potentials operating in these systems are accurately known. Earlier …
3, 4, and 12. The pair potentials operating in these systems are accurately known. Earlier …
Preference of cluster isomers as a result of quantum delocalization: Potential energy surfaces and intermolecular vibrational states of Ne⋯ HBr, Ne⋯ HI, and HI (Ar) n …
P Slavı́ček, M Roeselová, P Jungwirth… - The Journal of Chemical …, 2001 - pubs.aip.org
Intermolecular vibrational states are calculated for Ne⋯ HBr, Ne⋯ HI, and HI (Ar) n (n= 1–6)
complexes using potential energy surfaces constructed by accurate ab initio methods …
complexes using potential energy surfaces constructed by accurate ab initio methods …
Bound-state energies in argon trimers via a variational expansion: the effects from many-body corrections
I Baccarelli, FA Gianturco… - The Journal of …, 2005 - pubs.aip.org
In this paper we study the bound-state energies and geometries of Ar 3 for J= 0, using the
distributed Gaussian functions method that provides a configurational description of the …
distributed Gaussian functions method that provides a configurational description of the …
ArnHF van der Waals clusters revisited: II. Energetics and HF vibrational frequency shifts from diffusion Monte Carlo calculations on additive and nonadditive potential …
The ground-state energies and HF vibrational frequency shifts of Ar n HF clusters have been
calculated on the nonadditive potential-energy surfaces (PESs) for n= 2-7 and on the …
calculated on the nonadditive potential-energy surfaces (PESs) for n= 2-7 and on the …