90 research outputs found
Prediction of cross second virial coefficients for dimer H2-O2 from ab initio calculations of intermolecular potentials
The intermolecular interaction potentials of the dimer H2-O2 were calculated from quantum mechanics, using coupled-cluster theory CCSD(T) and correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3); the results were extrapolated to the basis set limit aug-cc-pV23Z. The quantum mechanical results were used to construct 5-site pair potential functions. The cross second virial coefficients of the dimer hydrogen-oxygen were obtained by integration; in these cases corrections for quantum effects were included. The results agree well with experimental data and empirical correlations
Development of new cross intermolecular pair potential ab initio and prediction of cross second virial coefficients for dimer H2O-CH4
Kết hợp giải thuật di truyền với phân tích hồi qui và mạng thần kinh để thành lập mô hình liên quan định lượng cấu trúc tác dụng của nhóm Thiazol
Interaction second virial coefficients of dimer CO-CO from new ab initio potential energy surface = Hệ số virial tương tác bậc 2 của dime CO-CO từ bề mặt thế năng mới ab initio
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