A three-dimensional global potential energy surface for the electronic ground state of HXeBr molecule is constructed from more than 4200 ab initio points. These points are generated using an internally contracted mult...A three-dimensional global potential energy surface for the electronic ground state of HXeBr molecule is constructed from more than 4200 ab initio points. These points are generated using an internally contracted multi-reference configuration interaction method with the Davidson correction （icMRCI ＋ Q） and large basis sets. The stabilities and dissociation barriers are identified from the potential energy surfaces. The three-body dissociation channel is found to be the dominate dissociation channel for HXeBr. Based on the obtained potentials, low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm is found to be in good agreement with the available experimental band origins.展开更多
The potential energy surface for the electronic ground state of the HXeBr molecule is constructed from more than 4200 ab initio points calculated using the internally contracted multi-reference configuration interacti...The potential energy surface for the electronic ground state of the HXeBr molecule is constructed from more than 4200 ab initio points calculated using the internally contracted multi-reference configuration interaction method with the Davidson correction （icMRCI ＋ Q）. The stabilities and dissociation barriers are identified from the potential energy surface. The three-body dissociation channel is found to be the dominant dissociation channel for HXeBr. Low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm are found to be in good agreement with the available experimental band origins.展开更多
文摘A three-dimensional global potential energy surface for the electronic ground state of HXeBr molecule is constructed from more than 4200 ab initio points. These points are generated using an internally contracted multi-reference configuration interaction method with the Davidson correction （icMRCI ＋ Q） and large basis sets. The stabilities and dissociation barriers are identified from the potential energy surfaces. The three-body dissociation channel is found to be the dominate dissociation channel for HXeBr. Based on the obtained potentials, low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm is found to be in good agreement with the available experimental band origins.
文摘The potential energy surface for the electronic ground state of the HXeBr molecule is constructed from more than 4200 ab initio points calculated using the internally contracted multi-reference configuration interaction method with the Davidson correction （icMRCI ＋ Q）. The stabilities and dissociation barriers are identified from the potential energy surface. The three-body dissociation channel is found to be the dominant dissociation channel for HXeBr. Low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm are found to be in good agreement with the available experimental band origins.
