Ab initio study of the CO–N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum
نویسندگان
چکیده
منابع مشابه
Ab Initio Intermolecular Potential Energy Surface of CO2-C2H2 Complex.
A new four-dimensional potential energy surface for CO2-C2H2 complex has been calculated by the ab initio methods at MP2/cc-pVXZ and MP2/aug-cc-pVXZ theory. For calculating the PES of the CO2-C2H2 complex, we have chosen to follow the supermolecule approach. The complete basis set limit of potential energy surface has been taken by extrapolation. Our MP2 results showed the most stable form of C...
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Intermolecular potential energy surface (IPS) for protein — protein has been examined using RHF, DFT-B3LYPand MP2 levels of theory with 6-31G, 6-31G* basis sets. A number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...
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The complete vibrational spectrum of the HO2(X(2)A' ') radical, up to the H + O2 dissociation limit, has been determined quantum mechanically on an accurate potential energy surface (PES), based on approximately 15000 ab initio points at the icMRCI+Q/aug-cc-pVQZ level of theory. The vibrational states are found to be assignable at low energies but become more irregular as the energy approaches ...
متن کاملRovibrational structure of the Xe-CO complex based on a new three-dimensional ab initio potential.
The first three-dimensional interaction potential energy surface of the Xe-CO complex is developed using the single and double excitation coupled cluster theory with noniterative treatment of triple excitations. Mixed basis sets, aug-cc-pVQZ for the C and O atoms and aug-cc-pVQZ-PP for the Xe atom, including an additional (3s3p2d2f1g) set of midbond functions are used. The calculated single poi...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2018
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c8cp01373j