Chuan-xiu Xu, Dai-qian Xie, Dong-hui Zhang. A Global ab initio Potential Energy Surface for F+H2→HF+H[J]. Chinese Journal of Chemical Physics , 2006, 19(2): 96-98. DOI: 10.1360/cjcp2006.19(2).96.3
Citation:
Chuan-xiu Xu, Dai-qian Xie, Dong-hui Zhang. A Global ab initio Potential Energy Surface for F+H2→HF+H[J]. Chinese Journal of Chemical Physics , 2006, 19(2): 96-98. DOI: 10.1360/cjcp2006.19(2).96.3
Chuan-xiu Xu, Dai-qian Xie, Dong-hui Zhang. A Global ab initio Potential Energy Surface for F+H2→HF+H[J]. Chinese Journal of Chemical Physics , 2006, 19(2): 96-98. DOI: 10.1360/cjcp2006.19(2).96.3
Citation:
Chuan-xiu Xu, Dai-qian Xie, Dong-hui Zhang. A Global ab initio Potential Energy Surface for F+H2→HF+H[J]. Chinese Journal of Chemical Physics , 2006, 19(2): 96-98. DOI: 10.1360/cjcp2006.19(2).96.3
A Global ab initio Potential Energy Surface for F+H2→HF+H
A global three dimensional potential energy surface for the F+H2→HF+H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configuration interaction level with Davidson correction using the aug-cc-pV5Z basis set. In the entrance channel the spin-orbit coupling energy is also included.
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