Born-oppenheimer symmetry breaking in the C̃ state of NO2: importance of static and dynamic correlation effects

Journal of Physical Chemistry A

Volumn 112, Issue 12, 2008, Pages 2669-2676

  Bera, Partha P ^a   Yamaguchi, Yukio ^a   Schaefer III, Henry F ^a   Crawford, T Daniel ^b  

^a UNIVERSITY OF GEORGIA   (United States)

^b VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN BONDS; LARGE SCALE SYSTEMS; NUMERICAL METHODS; QUANTUM CHEMISTRY;

ASYMMETRIC STRUCTURES; COMPLETE ACTIVE SPACE SELF CONSISTENT FIELDS; CONFIGURATION INTERACTIONS; CORRELATION CONSISTENT POLARIZED VALENCE; HARMONIC VIBRATIONAL FREQUENCIES; MULTI REFERENCE CONFIGURATION INTERACTIONS; STRUCTURAL PARAMETER; THEORETICAL TREATMENTS;

NITROGEN OXIDES;

EID: 47149116685     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp077561y     Document Type: Article

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