A global ab initio potential energy surface for HNO (a3A″) and quantum mechanical studies of vibrational states and reaction dynamics

Journal of Chemical Physics

Volumn 134, Issue 19, 2011, Pages

  Li, Anyang ^a,b   Xie, Changjian ^a   Xie, Daiqian ^a   Guo, Hua ^c  

^a NANJING UNIVERSITY   (China)

^b CHONGQING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

^c UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO POTENTIAL ENERGY SURFACE; BASIS SETS; CUBIC-SPLINE INTERPOLATION; DAVIDSON; EXPERIMENTAL DATA; GLOBAL POTENTIAL ENERGY SURFACES; LANCZOS METHODS; MULTI REFERENCE CONFIGURATION INTERACTIONS; QUANTUM-MECHANICAL STUDY; REACTION DYNAMICS; SADDLE POINT; THERMAL RATE CONSTANT; TRIPLET ELECTRONIC STATE; VIBRATIONAL STATE; WAVE-PACKET METHOD;

INTERPOLATION; POTENTIAL ENERGY; QUANTUM CHEMISTRY; RATE CONSTANTS;

POTENTIAL ENERGY SURFACES;

EID: 79957586549     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3592375     Document Type: Article

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