Structures and electron affinities of triatomic molecules consisting of Al, P and X (X = B, Al, Ga; C, Si, Ge; N, P, As; O, S and Se).
The structures and electronic properties of the triatomic molecules containing Al, P, X atoms (X = B, Al, Ga; C, Si, Ge; N, P, As; O, S and Se) and their anions are investigated at the B3LYP/cc-PVTZ and the B3LYP/aug-cc-PVTZ levels. The results show that the most stable structures of the anions are AlXP(-) (X = B, C, N) and PAlX(-) (X = S, Se), while for the neutral molecules, the most stable structures are PXAl (X = C, N and O). The order of the VDEs of the anions molecules and the AEAs of the neutral species are C < N < O < Si approximately Ge < P approximately As < Al = Ga < B < S approximately Se and C < O < N < Si approximately Ge < P approximately As < B < Al approximately Ga < S approximately Se, respectively.
Hu
Tuoping
T
Department of Chemistry, College of Science, North University of China, Taiyuan 030051, China. hutuopingsx@yahoo.com
Zhang
Congjie
C
Ren
Fude
F
Ren
Jun
J
Jia
Wenhong
W
D000535:Aluminum / Q000737:chemistry*; D017607:Aluminum Compounds / Q000737:chemistry*; D001151:Arsenic / Q000737:chemistry; D001895:Boron / Q000737:chemistry; D002244:Carbon / Q000737:chemistry; D003198:Computer Simulation; D004583:Electrons; D005708:Gallium / Q000737:chemistry; D005857:Germanium / Q000737:chemistry; D008956:Models, Chemical; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D010720:Phosphines / Q000737:chemistry*; D010758:Phosphorus / Q000737:chemistry*; D012643:Selenium / Q000737:chemistry; D012825:Silicon / Q000737:chemistry; D013455:Sulfur / Q000737:chemistry
D017607:Aluminum Compounds; D010720:Phosphines; D005857:Germanium; D010758:Phosphorus; D013455:Sulfur; D002244:Carbon; D005708:Gallium; D000535:Aluminum; C001864:aluminum phosphide; D012643:Selenium; D001151:Arsenic; D009584:Nitrogen; D001895:Boron; D010100:Oxygen; D012825:Silicon