Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes
نویسندگان
چکیده
منابع مشابه
Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes.
We have optimized the lowest energy structures and calculated interaction energies for the H(2)O-H(2)O, H(2)O-H(2)S, H(2)O-NH(3), and H(2)O-PH(3) dimers with the recently developed explicitly correlated CCSD(T)-F12 methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. For a given cardinal number, we find that the results obtained with the CCSD(T)-F12 methods are much closer to the CC...
متن کاملAccurate interaction energies of hydrogen-bonded nucleic acid base pairs.
Hydrogen-bonded nucleic acids base pairs substantially contribute to the structure and stability of nucleic acids. The study presents reference ab initio structures and interaction energies of selected base pairs with binding energies ranging from -5 to -47 kcal/mol. The molecular structures are obtained using the RI-MP2 (resolution of identity MP2) method with extended cc-pVTZ basis set of ato...
متن کاملIntermolecular potentials, internal motions, and spectra of van der waals and hydrogen-bonded complexes.
2.3. Symmetry Aspects 4112 2.4. Computation of the Spectrum 4113 3. Rovibrational Spectrum of Argon−Methane 4113 3.1. The Schrödinger Equation and Its Solution 4114 3.2. The Spectrum and Its Assignment 4117 4. Water Pair Potential and Dimer Spectrum 4118 4.1. Tunneling Processes in the Water Dimer 4119 4.2. Dynamics Calculations 4120 4.3. Pair Potential and Dimer VRT Levels 4121 5. Three-Body I...
متن کاملCalculating interaction energies of hydrogen bonded dimers and complexes of HF, H2O and NH3: Super-molecular versus AIM Approach
We perform a critical test on two theoretical approaches of calculating inter-molecular interaction energies of Hbonded systems namely, super-molecular and AIM. We choose conventional H-bonds existing in dimers and complexes of H2O, HF and NH3 and notice that there are substantial differences in the values calculated by two schemes. AIM approach seems to be better to calculate hydrogen bond str...
متن کاملCharacterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study
The character of the intermolecular interactions in Cl2-HX (X =F, Cl and Br) complexes has been investigated by means of the second-order Möller–Plesset perturbation theory (MP2) and the density functional theory (DFT) calculations. The results show that there are two types of lowest interaction potential equilibrium structures in the interactions between Cl2 and HX: X∙∙∙Cl type geometry and hy...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2009
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3159672