Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 119, Issue , 2014, Pages 100-106

  Neff, Michael ^a   Rauhut, Guntram ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

Ammonia; Hydronium ion; Normal coordinates; Tunneling splittings; VCI calculations

Indexed keywords

COUPLED-CLUSTER CALCULATIONS; CURVILINEAR COORDINATE SYSTEMS; HIGH ORDER CORRELATION; HYDRONIUM IONS; NORMAL COORDINATE; SCALAR-RELATIVISTIC EFFECTS; TUNNELING SPLITTINGS; VIBRATIONAL STRUCTURES;

AMMONIA; QUANTUM CHEMISTRY;

ELECTRON ENERGY LEVELS;

AMMONIA; CATION; HYDRONIUM ION;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; NORMAL COORDINATES; QUANTUM THEORY; TUNNELING SPLITTINGS; VCI CALCULATIONS;

AMMONIA; HYDRONIUM ION; NORMAL COORDINATES; TUNNELING SPLITTINGS; VCI CALCULATIONS;

ALGORITHMS; AMMONIA; COMPUTER SIMULATION; MODELS, CHEMICAL; ONIUM COMPOUNDS; QUANTUM THEORY;

EID: 84888294058     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.02.033     Document Type: Article

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