Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode

Journal of Chemical Physics

Volumn 132, Issue 11, 2010, Pages

  Yachmenev, Andrey ^a   Yurchenko, Sergei N ^b   Paidarová, Ivana ^c   Jensen, Per ^d   Thiel, Walter ^a   Sauer, Stephan P A ^e  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^c J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^d UNIVERSITY OF WUPPERTAL   (Germany)

^e UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ABSOLUTE TEMPERATURES; AMMONIA MOLECULES; BASIS SETS; BOND ANGLE; BOND COUPLING; CCSD; COMPUTER PROGRAM; COORDINATE REPRESENTATIONS; COUPLED-CLUSTER SINGLES AND DOUBLES; DEUTERATED ISOTOPOLOGUES; DIFFERENT GEOMETRY; DISTINCT POINTS; EXPERIMENTAL VALUES; FOURTH-ORDER; INTERNUCLEAR DISTANCES; INVERSION MODES; ISOTOPE EFFECT; LARGE AMPLITUDE; MOTION CORRECTION; NUCLEAR SPINS; POWER SERIES EXPANSIONS; SECOND ORDERS; SPIN-SPIN; SPIN-SPIN COUPLINGS; VIBRATIONAL WAVE FUNCTIONS;

AMMONIA; COUPLINGS; DEUTERIUM; HYDROGEN; QUANTUM CHEMISTRY;

SPIN DYNAMICS;

AMMONIA;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; TEMPERATURE;

AMMONIA; COMPUTER SIMULATION; MODELS, CHEMICAL; QUANTUM THEORY; TEMPERATURE;

EID: 77949761796     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3359850     Document Type: Article

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