共 48 条
- [41] Accurate ab initio-based analytical potential energy function for S2 ((a)over-tilde1 Δg) via extrapolation to the complete basis set limitCHINESE PHYSICS B, 2015, 24 (01)Zhang Lu-LuGao Shou-BaoMeng Qing-TianSong Yu-Zhi
- [42] Accurate ab initio potential energy curves for the classic Li-F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic couplingJOURNAL OF CHEMICAL PHYSICS, 2009, 131 (12):Varandas, A. J. C.
- [43] AB-INITIO VARIATIONAL TRANSITION-STATE THEORY CALCULATIONS FOR THE H+NH2[--]H-2+NH HYDROGEN ABSTRACTION REACTION ON THE TRIPLET POTENTIAL-ENERGY SURFACEJOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (29): : 11458 - 11463LINDER, DPDUAN, XFPAGE, M
- [44] Accurate ab initio potential energy curves for the classic Li-F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the nonadiabatic coupling (vol 131, 124128, 2009)JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (11):Varandas, A. J. C.
- [45] Difference in the potential energy surfaces from the fragment MO method and conventional ab initio SCF-MO method. A case of a surface for ring rotation of (-)-epicatechin gallate using the STO-3G basis setBULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2007, 80 (10) : 1939 - 1941Tamura, KatsuhiroWatanabe, ToshioIshimoto, TakayoshiNagashima, Umpei
- [46] Radiative lifetimes of spin forbidden a1Δ → X3Σ- and spin allowed A3Π → X3Σ- transitions and complete basis set extrapolated ab initio potential energy curves for the ground and excited states of CH-JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (21):Srivastava, SaurabhSathyamurthy, N.
- [47] Exploring the ground-state singlet potential energy surface for the H2C=CH2 → H2C=C+H2 reaction with one and three parameter hybrid density functional theory, gaussian, and complete basis set ab initio methodsJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 538 : 19 - 27Jursic, BS