利用单双激发多参考组态相互作用方法获得了LiAl分子基态X1Σ+及七个激发态a3Π, A1Π, b3Σ+, c3Σ+, B1Π, C1Σ+, d3Π的势能曲线,通过势能曲线得到各态的平衡核间距Re ,进而求得绝热激发能和垂直激发能.计算结果表明: c3Σ+电子态是一个不稳定的排斥态, A1Π态是一个较弱的束缚态,其余6个电子态均为束缚态;b3Σ+与c3Σ+态之间存在预解离现象;8个电子态分别解离到两个通道,即Li(2S)+Al(2P0)与Li(2P0)+Al(2P0).接着将势能曲线拟合到Murrel-Sorbie解析势能函数形式,据此获得各态的光谱数据:基态X1Σ+的平衡键长为0.2863 nm,谐振频率为316 cm?1,解离能De 为1.03 eV;激发态a3Π, A1Π, b3Σ+, c3Σ+, B1Π, C1Σ+, d3Π的垂直激发能依次为0.27,0.83,1.18,1.14,1.62,1.81,2.00 eV;解离能依次为1.03,0.82,0.26,排斥态,1.54,1.10,0.93 eV,相应谐振频率ωe为339,237,394,排斥态,429,192,178 cm?1.通过求解核运动的薛定谔方程找到了J=0时LiAl分子7个束缚电子态的振动能级和转动惯量.
利用單雙激髮多參攷組態相互作用方法穫得瞭LiAl分子基態X1Σ+及七箇激髮態a3Π, A1Π, b3Σ+, c3Σ+, B1Π, C1Σ+, d3Π的勢能麯線,通過勢能麯線得到各態的平衡覈間距Re ,進而求得絕熱激髮能和垂直激髮能.計算結果錶明: c3Σ+電子態是一箇不穩定的排斥態, A1Π態是一箇較弱的束縳態,其餘6箇電子態均為束縳態;b3Σ+與c3Σ+態之間存在預解離現象;8箇電子態分彆解離到兩箇通道,即Li(2S)+Al(2P0)與Li(2P0)+Al(2P0).接著將勢能麯線擬閤到Murrel-Sorbie解析勢能函數形式,據此穫得各態的光譜數據:基態X1Σ+的平衡鍵長為0.2863 nm,諧振頻率為316 cm?1,解離能De 為1.03 eV;激髮態a3Π, A1Π, b3Σ+, c3Σ+, B1Π, C1Σ+, d3Π的垂直激髮能依次為0.27,0.83,1.18,1.14,1.62,1.81,2.00 eV;解離能依次為1.03,0.82,0.26,排斥態,1.54,1.10,0.93 eV,相應諧振頻率ωe為339,237,394,排斥態,429,192,178 cm?1.通過求解覈運動的薛定諤方程找到瞭J=0時LiAl分子7箇束縳電子態的振動能級和轉動慣量.
이용단쌍격발다삼고조태상호작용방법획득료LiAl분자기태X1Σ+급칠개격발태a3Π, A1Π, b3Σ+, c3Σ+, B1Π, C1Σ+, d3Π적세능곡선,통과세능곡선득도각태적평형핵간거Re ,진이구득절열격발능화수직격발능.계산결과표명: c3Σ+전자태시일개불은정적배척태, A1Π태시일개교약적속박태,기여6개전자태균위속박태;b3Σ+여c3Σ+태지간존재예해리현상;8개전자태분별해리도량개통도,즉Li(2S)+Al(2P0)여Li(2P0)+Al(2P0).접착장세능곡선의합도Murrel-Sorbie해석세능함수형식,거차획득각태적광보수거:기태X1Σ+적평형건장위0.2863 nm,해진빈솔위316 cm?1,해리능De 위1.03 eV;격발태a3Π, A1Π, b3Σ+, c3Σ+, B1Π, C1Σ+, d3Π적수직격발능의차위0.27,0.83,1.18,1.14,1.62,1.81,2.00 eV;해리능의차위1.03,0.82,0.26,배척태,1.54,1.10,0.93 eV,상응해진빈솔ωe위339,237,394,배척태,429,192,178 cm?1.통과구해핵운동적설정악방정조도료J=0시LiAl분자7개속박전자태적진동능급화전동관량.
@@@@The potential energy curves (PECs) for ground electronic state (X1Σ+) and seven excited electronic states (a3Π, A1Π, b3Σ+, c3Σ+, B1Π, C1Σ+, d3Π) of LiAl are obtained using the multi-configuration reference single and double excited configuration interaction method. Equilibrium bond length Re , adiabatic excited energy Te and vertical excited energy Tv are obtained. It is shown that c3Σ+is an unstable repulsive state, A1Π is a weak bound state and the others are all bound states. Predissociation can be found between b3Σ+and c3Σ+states. Eight electronic states are dissociated along two channels, Li(2S)+Al(2P0) and Li(2P0)+Al(2P0). And then PECs are fitted to analytical Murrell-Sorbie potential function to deduce the spectroscopic parameters:the Re is 0.2863 nm,ωe is 316 cm?1 and De is 1.03 eV for the ground state;the values of Tv of excited states are 0.27, 0.83, 1.18, 1.14, 1.62, 1.81 and 2.00 eV;the values of De are 1.03, 0.82 and 0.26, repulsive state, 1.54, 1.10, 0.93 eV, and the values of corresponding frequencyωe are 339, 237, 394, repulsive state, 429, 192, 178 cm?1. By solving the radial Schr¨odinger equation of nuclear motion, the vibration levels, inertial rotation constants (J=0) are reported for the first time.
