The geometries of mixed neutral and cationic BLik(k=1-7)clusters have ben determined with energy gradient method.The correlation energy is considered with the single-double configuration interaction(CISD).The boron at...The geometries of mixed neutral and cationic BLik(k=1-7)clusters have ben determined with energy gradient method.The correlation energy is considered with the single-double configuration interaction(CISD).The boron atom B takes the central position in the most stable geometries of all clusters studied except in the neutral BLi3 cluster.The binding energies per atom and the second differences in energies are discussed.展开更多
In the present work, 16 states for BLi2, BLi2 and BLi are found first. Their geometrical structures are determined by energy gradient method using a double -xetsplus polarization(DZP)basis set, and a diffuse(s,p) bas...In the present work, 16 states for BLi2, BLi2 and BLi are found first. Their geometrical structures are determined by energy gradient method using a double -xetsplus polarization(DZP)basis set, and a diffuse(s,p) basis set having exponents of 0.0315is added to the B atom, The correlation energy obtained for each state is considered with the configuration interaction(CISD) technique, The normal vibrational frequencies are performed using numerical method. The states ,B1 and for BLi2are transition states. The state for BLi is unstable .Other states are stable展开更多
文摘The geometries of mixed neutral and cationic BLik(k=1-7)clusters have ben determined with energy gradient method.The correlation energy is considered with the single-double configuration interaction(CISD).The boron atom B takes the central position in the most stable geometries of all clusters studied except in the neutral BLi3 cluster.The binding energies per atom and the second differences in energies are discussed.
文摘In the present work, 16 states for BLi2, BLi2 and BLi are found first. Their geometrical structures are determined by energy gradient method using a double -xetsplus polarization(DZP)basis set, and a diffuse(s,p) basis set having exponents of 0.0315is added to the B atom, The correlation energy obtained for each state is considered with the configuration interaction(CISD) technique, The normal vibrational frequencies are performed using numerical method. The states ,B1 and for BLi2are transition states. The state for BLi is unstable .Other states are stable
