Interaction-induced electric properties

L opez Cacheiro J, Fernandez B, Marchesan D, Coriani S, Hattig C, Rizzo A (2004) Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon. Mol Phys 102 101-110... 

V.N. Cherepanov et al.. Interaction-induced Electric Properties of van der Waals Complexes,... 

G. Maroulis, Interaction-induced electric properties, in Chemical Modelling Applications and Theory, vol. 9, ed. by M. Springborg. The Royal Society of Chemistiy, London, pp. 25-60 (2012)... 

N. Zvereva-Loete, YuN Kalugina, V. Boudon, M.A. Buldakov, V.N. Cherepanov, Dipole moment surface of the van der Waals complex CH4-N2. J. Chem. Phys. 133,184302 (2010) D. Xenides, A. Hantzis, G. Maroulis, Comparison of high-level post-Hartree-Fock and DFT methods on the calculation of interaction-induced electric properties of Kr-He. Chem. Phys. 382, 80-87 (2011)... 

B. Skwara, A. Zawada, W. Bartkowiak, On the many-body components of interaction-induced electric properties linear fluoroacetylene trimer as a case study. Compt. Lett. 3(2-4), 175-182 (2007)... 

Interaction-induced Electric Properties of vanderWaals Complexes... 

The aim of this review is to collect significant, recent the most, contributions to the calculation of interaction-induced electric properties. Explicit presentation of theoretical work and experimental efforts is rather beyond the scope of this text. Nevertheless, we present in this Introduction a selection of papers that brings forth important and practical aspects of the interplay of collision-induced spectroscopy and the theory and calculation of interaction-induced electric properties. 

Interaction-induced electric properties from finite-field calculations ... 

An easily accessible approach to the calculation of the interaction-induced electric properties of a supermolecule AB or A- -B, consisting of two interacting molecular entities A and B, is readily available in most electronic structure programs. We give here just a brief exposition. 

Several computational aspects of the calculation of interaction-induced electric properties must be considered in theoretical investigations. These concern the choice of basis set and method. In general, the symmetry of the AB supersystem might be basically different form that of the interacting subsystems A and B. In the simple case where A and B are spherical atoms, AB is of Dooh or Cqou symmetry. Basis set dependence and method sensitivity must be carefully examined. The choice of suitable basis sets is known to be a highly non-trivial matter in hyperpolarizability calculations. One expects the degree of difficulty to increase in interaction-induced hyperpolarizability calculations. Another problem of some complexity is the choice... 

Maroulis calculated the interaction-induced dipole polarizability and hyperpolarizability of the He2, Ne2, Ar2 and Kr2 homodiatoms relying on finite-field Moller-Plesset perturbation theory and coupled cluster calculations. Special attention was paid to the design of flexible basis sets, suitable for interaction-induced electric property calculations. Atom-specific, prepared basis sets were used on all atoms. The construction is completed in four steps ... 

The interaction-induced dipole polarizability and second hyperpolarizability of two neon atoms was reported by Hattig et al They subsequently used the calculated values along with an accurate potential for Nc2 to estimate the refractivity and hyperpolarizability second virial coefficients of gaseous neon. The calculation of ctint, Aai t and yjnt was performed at the CCSD level of theory with a d-aug-cc-pVQZ-33211 basis set. The R-dependence of the interaction-induced electric properties was obtained at a range of internuclear separations defined by 3 < R/ao < 20. 

Wu et al. calculated the interaction-induced electric properties of the FH-NH3 hydrogen-bonded complex. The authors relied on second-order Moller-Plesset perturbation theory with large standard basis sets. Their best values were obtained with a aug-cc-pVTZ basis augmented with bond-centered functions. The results were suitable corrected for basis set superposition errors (BSSE) with the counterpoise (CP) method. The reported values are p = 0.4762 for the dipole moment, amt= 0.8057 e ao Eh for the mean polarizability and = 3.31 e ao Eh for the mean first hyperpolarizability. It is worth noticing that without the BSSE corrections the values for the above properties are p = 0.4757 for the dipole moment, aj ,= 0.7235 e ao Eh for the mean polarizability and ) ( = 3.66... 

Skwara et examined in depth the removal of basis set superposition error (BSSE) in supermolecule calculations of interaction-induced electric properties. The authors used the Valiron-Mayer function coimterpoise (VMFC), site-site function counterpoise (SSFQ and the TB scheme proposed by Mierzwicki and Latajka. The systems studied are the linear HF trimer and tetramer. The authors concluded that when large, flexible basis sets are used, all BSSE removal methods converge. Otherwise, quantitative differences are observed in the performance of the above cited methods. 

Baranowska et reported recently an interesting study of the interaction-induced electric properties in model (HCN)n (n = 2 ) chains. Their results were obtained via finite-field calculations at the SCF, MP2, CCSD and CCSD(T) levels of theory with LPol-n (n = ds, fs, dl, fl) basis sets. At the CCSD(T)/LPol-fl level of theory they obtained the following... 

An interesting analysis of the performanee of DFT methods in calculations of interaction-induced electric properties was recently published by Zawada et al The analysis extended over the model compounds HF HF, H20- H2O and H2CO- HF. The properties of interest were the dipole moment, dipole polarizability and first hyperpolarizability. Diffuse Dunning (aug-cc-pVXZ) Jensen (aug-pc-Y) basis sets were employed. The performance of the DFT methods was compared to reference CCSD(T) results. The authors concluded that the LC-BLYP and PBEO methods perform best. The PBEO is proposed as the optimal choice for all interaction-induced properties studied. 

Gora et al reported systematic study of interaction-induced electric properties in linear HCN oligomer chains. The authors reported electric dipole moments, polarizabilities and hyperpolarizabilities for the sequence HCN, (HCN)2 and (HCN)3 at the HF, MP2, CCSD and CCSD(T) levels of theory with the aug-cc-pVQZ basis set. Excess electric properties were subsequently calculated at the same levels of theory. The excess mean second dipole hyperpolarizability for the dimer were found to be Ay X 10 = 0.2(HF), 2.0 (MP2), 1.0 (CCSD) and 1.2 (CCSD(T)) e ao Eh. For the trimer, the respective values are Ay x 10 = 2.8(HF), 4.6 (MP2), 2.8 (CCSD) and 3.6 (CCSD(T)) In addition, the... 

The emerging field of interaction-induced electric property determination offers bright prospects for future expansion. Two main streams of development are clearly visible ... 

Among the new efforts to extend the applicability of interaction-induced electric property predictions we single recent work by Gora et al their work is presently limited to interaction energy calculations. They have applied their stratified approximation many-body approach (SAMBA) to water clusters of some size, (H20)n, n = 6, 16, 24. Their work extended also to the removal of basis-set superposition errors. 

In previous work [122] we presented an extended computational study of the interaction-induced electric properties of the water dimer (H20)2- Our findings strongly suggest that the interaction-induced mean dipole polarizability and hyperpolarizability are nearly additive, as... 

Table 5 Analysis of the interaction-induced electric properties for the theoretical equilibrium molecular getnnetry of the water dimer (AD)...

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