CAJ | 학술논문

利用密度泛函B3LYP方法，采用6－311＋G基组对胸腺嘧啶分子的基态结构进行优化，计算了x， y， z三个方向上不同强度外电场条件下胸腺嘧啶的结构、能量和电荷分布。结果表明，外电场对胸腺嘧啶的结构、电荷分布、能量和分子前线轨道能级等特性均有影响，电场对分子特性的影响不仅与强度有关，而且与方向也有关，表现出胸腺分子对于电场的响应具有各向异性。
이용밀도범함B3LYP방법，채용6－311＋G기조대흉선밀정분자적기태결구진행우화，계산료x， y， z삼개방향상불동강도외전장조건하흉선밀정적결구、능량화전하분포。결과표명，외전장대흉선밀정적결구、전하분포、능량화분자전선궤도능급등특성균유영향，전장대분자특성적영향불부여강도유관，이차여방향야유관，표현출흉선분자대우전장적향응구유각향이성。
The ground state structure of thymine molecule was optimized using density functional method B 3LYP basing on the 6-311+G basis set level.The structure, energy, and charge distribution of thymine molecule were cal-culated under different electric field intensities along x, y, z three directions .The results indicated that the characteris-tics of structure, charge distribution, energy and frontier orbital energy level difference of the thymine molecular were affected by external electric field .Furthermore , electric field strength of the influence of the molecular properties were not only determined by the electric field intensity , but also related to the direction of the electric field , which show that the response of thymine molecule to electric field was anisotropic .