Long-range second-order interactions and the shape of the He-HF and Ne-HF complexes

Regular approach for generating van der WaalsCscoefficients to arbitrary orders

“…The absolute values are presented for odd-order coefficients. 18 8.823 652 609 16 9.276 303 882 13 27 2.028 440 001 20 2.393 275 822 19 6.280 713 16 29 4.613 037 362 22 6.983 065 722 21 3.541 470 19 1.038 45 15 series as revealed by the factorial-type increase of the C s with s evident in table 5 is an inherent property of the 1/R expansion [15,32].…”

“…1.243 990 835 836 2 10 3.285 828 414 967 3 12 1.214 860 208 969 5 1.241 587 803 846 3 14 6.060 772 689 192 6 3.009 633 559 003 5 16 3.937 506 393 999 8 4.745 455 287 408 7 18 3.234 218 715 848 10 7.009 061 179 013 9 1.228 997 100 211 6 20 3.278 573 440 415 12 1.083 922 187 504 12 1.267 151 498 881 9 22 4.021 082 847 680 14 1.832 218 340 959 14 7.003 975 407 187 11 24 5.868 996 334 529 16 3.444 924 740 16 2.944 024 287 593 14 3.481 462 326 9 26 1.005 294 993 316 19 7.249 736 601 18 1.114 254 753 17 1.053 141 411 12 28 1.996 944 940 747 21 1.709 242 841 21 4.120 005 317 19 1.536 284 745 16 30 4.553 288 865 668 23 4.507 033 23 1.553 198 22 1.498 025 19 2.3039 13 Odd orders s k = 3 k = 5 k = 7 k = 9 11 3.474 898 037 882 3 13 3.269 869 240 441 5 15 2.839 558 063 300 7 17 2.726 099 889 088 9 1.318 176 405 179 7 19 3.020 900 832 283 11 4.992 376 160 968 9 21 3.900 228 016 834 13 1...…”

“…More recently, Yan and Dalgarno [19] used a pseudo-state expansion to give very accurate values for the second-order dispersion parameters up to C 16 and the third-order dispersion parameters, C 11 , C 13 and C 15 . Most recently, Mitroy and Bromley [20] using the expressions of OGL in conjunction with a pseudo-state expansion gave estimates of all the second-, thirdand fourth-order C s dispersion parameters up to s = 32.…”

“…determines the nature of the interaction between two atoms (molecules) at large distances, R, from each other. This interaction impacts the determination of the inter-atomic potential curves [10] and has a major influence on the binding and properties of many molecules [11][12][13][14][15][16].…”

A b i n i t i o study of the intermolecular potential of Ar–H2O

“…This approach proved to be predictive for the rare-gas-hydrogen halide dimers. 46 However, consideration of only the induction (or the SCF-deformation) component would wrongly predict the H-bridged structure to be the most stable in the Ar-NH3 case. Such an approach would also underestimate the role of the coplanar, R =3.75 A, and ® = 80° structure of Ar-H z O.…”