Low-lying triplet states of diphosphene and diphosphinylidene

Journal of Physical Chemistry A

Volumn 114, Issue 40, 2010, Pages 10850-10856

  Schaefer III, Henry F ^a   Lu, Tongxiang ^a   Hao, Qiang ^a,b   Simmonett, Andrew C ^a   Evangelista, Francesco A ^a   Yamaguchi, Yukio ^a   Fang, De Cai ^b  

^a UNIVERSITY OF GEORGIA   (United States)

^b BEIJING NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BORN-OPPENHEIMER; CLOSED SHELLS; CORE-VALENCE CORRELATION; COUPLED CLUSTER ENERGY; COUPLED-CLUSTER METHODS; DIPHOSPHENES; ENERGY CROSSING; GLOBAL MINIMUM STRUCTURE; HARMONIC VIBRATIONAL FREQUENCIES; INFRARED INTENSITY; ISOMERIZATION REACTION; MULTI REFERENCE; OPTIMIZED GEOMETRIES; SELF CONSISTENT FIELD THEORY; TRANSITION STATE; TRIPLET POTENTIAL; TRIPLET STATE; ZERO-POINT VIBRATIONAL ENERGIES;

ISOMERIZATION; MOLECULAR ORBITALS; SURFACE PHENOMENA;

CLUSTER ANALYSIS;

EID: 77957853542     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp105281w     Document Type: Article

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