Ab initio potential energy surfaces, bound states, and electronic spectrum of the Ar-SH complex.

اسناد مشابه

• ar X iv : p hy si cs / 0 61 00 79 v 1 1 1 O ct 2 00 6 Ab initio potential energy surfaces , bound states and electronic spectrum of the Ar – SH complex

  سند علمی۲۰۰۶Richard J. Doyle, David M. Hirst, Jeremy M. Hutson

  New ab initio potential energy surfaces for the Π ground electronic state of the Ar–SH complex are presented, calculated at the RCCSD(T)/aug-cc-pV5Z level. Weakly bound rotation-vibration levels are calculated using coupled-channel methods that properly account for the coupling b

• Interaction of NH „ X 3 S − ... with He : Potential energy surface , bound states , and collisional Zeeman relaxation

  سند علمی۲۰۰۵H. Cybulski, R. V. Krems, H. R. Sadeghpour, J. Kłos

  A detailed analysis of the He–NHsSd van der Waals complex is presented. We discuss ab initio calculations of the potential energy surface and fitting procedures with relevance to cold collisions, and we present accurate calculations of bound energy levels of the triatomic complex

• Interaction of NH(X 3Sigma-) with He: potential energy surface, bound states, and collisional Zeeman relaxation.

  سند علمی۲۰۰۵The Journal of chemical physicsH Cybulski, R V Krems, H R Sadeghpour, A Dalgarno

  A detailed analysis of the He-NH((3)Sigma(-)) van der Waals complex is presented. We discuss ab initio calculations of the potential energy surface and fitting procedures with relevance to cold collisions, and we present accurate calculations of bound energy levels of the triatom

• Ab initio potential energy surface and near‐infrared spectrum of the He–C2H2 complex

  مقاله‌ی دسترسی آزاد۱۹۹۵The Journal of Chemical PhysicsRobertMoszynski, Paul E. S.Wormer, Advan der Avoird

• From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions

  مقاله‌ی دسترسی آزاد۲۰۱۵The Journal of Physical Chemistry AJunLi, BinJiang, HongweiSong, JianyiMa

• Dynamics of the O( ) + HCl reaction on the electronic state: A new ab initio potential energy surface, quasi-classical trajectory study, and comparison to experiment

  سند علمی۱۹۹۹B. Ramachandran, Ethan A. Schrader, Robert E. Wyatt

  A new potential energy surface for the lowest electronic state of the O( ) + HCl system is presented. This surface is based on electronic energies calculated at the multireference configuration interaction level of theory with the Davidson correction (MR-CI+Q) using the Dunning c