Premium
Valence‐bond calculations on N 2 and isoelectronic species
Author(s) -
Maclagan Robert G. A. R.,
Simpson Richard W.
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560310318
Subject(s) - chemistry , orbital hybridisation , non bonding orbital , atomic orbital , valence (chemistry) , molecular orbital , ion , valence bond theory , pi bond , molecule , crystallography , atomic physics , chemical bond , bond energy , bond length , bond order , single bond , molecular orbital diagram , computational chemistry , physics , group (periodic table) , electron , crystal structure , quantum mechanics , organic chemistry
Valence‐bond calculations are reported for the isoelectronic series of molecules and ions: N 2 , CO, BF, NO + and CN − . The most important structures are NN, CO, B π F, N + O and CN. Hybridization of the 2 s and 2 p orbitals is important. Only two or three structures are required to obtain an energy lower than that obtained with the molecular orbital approximation. Structures in which the electronegative element loses a σ‐orbital or gains a π‐orbital are favored. π‐bonds tend to be favored over σ‐bonds. The bond in NO + resembles that in CO, whereas that in CN − resembles the bonding in N 2 .