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Potential Energy Surfaces for the Na(3p)N 2 , Na(3p)HCN and Na(3p)C 2 H 2 Complexes: Ab Initio Calculations and Model Considerations
Author(s) -
Jungen Martin
Publication year - 2001
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/1522-2675(20010613)84:6<1459::aid-hlca1459>3.0.co;2-j
Subject(s) - chemistry , ab initio , excited state , ground state , ab initio quantum chemistry methods , potential energy , computational chemistry , atom (system on chip) , atomic physics , molecule , potential energy surface , scattering , energy (signal processing) , molecular physics , quantum mechanics , physics , organic chemistry , computer science , embedded system
Highly correlated ab initio calculations for the potential‐energy surfaces of the systems Na−N 2 , Na−HCN, and Na−C 2 H 2 have been performed, where the Na atom is in the 3s ground state or in the 3p excited state, and the molecules are kept fixed in their equilibrium configurations. The purpose of these calculations was to enable computer simulation of optical‐scattering experiments. In this paper, model considerations are presented that allow easy qualitative understanding of the shapes of the calculated surfaces.