Towards a double many-body expansion method for multivalued potential energy surfaces

Interpolation and fitting of potential energy surfaces: Concepts, recipes and applications

“…Particularities: It is possible to build in these functional approaches a special non-analytical behavior: e. g. for H3 with Jahn-Teller non-analyticities in the ground state [117] or description of two potential energy surfaces of H3 near the conical intersection [26,28,118,119].…”

“…double many body expansion (DMBE): H3 [322], H3, FH2, N02: [28] reactions at an avoided crossing: A + B2 -t AB + B [323] (conical, Jahn-Teller, Renner-Teller, etc.) intersections: [324], S02: [325], ot: [199,326], C6Ht: [327], N02: [328] some PESs for photodissociation problems: HCO (with Renner-Teller coupling) [329,330] [128,342,343]' CI-+ CH3CI: [344,345] …”

“…A detailed overview of the literature till 1985 is given by Sathyamurthy [20] (especially reactive and nonreactive potentials for two-to four-atomic molecules), by Carter [21] and Schatz [22] on analytical PESs for three-and four-atomic molecules, Searles and von Nagy-Felsobuki [23][24][25] on local and global functional forms with detailed comparisons for different fits, Varandas [26][27][28] on inter-and intramolecular potentials (with "double many body expansion"), Mezey [29] on the fitting with splines, polynomials and trigonometric functions (one chapter of his book "Potential energy surfaces") and from Law and Hutson [30] on interactive non-linear least-squares fitting of the parameters of physical models. An overview about PESs, topographies, choice of coordinates and fitting is given in the book of Murrell and co-workers [31] on "molecular potential energy functions" and the relations between PESs and molecular structure and reaction dynamics in the book of Hirst [32].…”

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“…Numerous theoretical studies of its dynamics have also been carried out, for example see [11,13,[16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31], using several potential energy surfaces (PESs) published for this system [29,[32][33][34][35][36][37][38][39][40][41][42][43]. These works have been the subject of partial reviews by Liu [44], Althorpe and Clary [45], Balucani et al [46] and Aoiz et al [47].…”

Fotofísica e propriedades dinâmicas de sistemas moleculares

“…24.1 [112][113][114] HS+O2→OH+SO 51.7 [113][114][115] OH+SO→H+SO2 27.6 [112,114,115] H+SOO→S+HO2 30.6 [115,116] H+SOO→HS+O2 63.3 [112,113,115] H+SOO→OH+SO 87.5 [112,114,115] H+SOO→H+SO2 115.0 [115] O+HSO→HS+O2 21.7 [112,113] O+HSO→OH+SO 45.8 [112,114] O+HSO→H+SO2 73.4 [112,115] S+HO2→O+HSO 11.0 [112,116] S+HO2→HS+O2 32.8 [112,116] S+HO2→OH+SO 56.9 [112,114,116] S+HO2→H+SO2 84.4 [115,116] …”