MS-CASPT2Solar cellsCharge transferDonor–acceptor dyadThe suitability of di-thiosubstituted derivatives of formic acid dimer, both in hydroxyl and carbonyl position, as possible hydrogen-bonded electron transfer linkers in a hypothetical donor–acceptor dyad for photovoltaic cells and artificial ...
量子化学程序MOLCAS可以用量子化学模型研究分子体系,从SCF/DFT到耦合簇,从RASSCF到动态电子相关处理的MR-CI或MS-CASPT2。动态相关处理的多组态密度泛函理论(CAS-DFT)还在开发中。MOLCAS的重点在于多组态的量子化学计算,用于研究单组态不能给出电子结构合理描述的体系,例如激发态,化学反应的过渡态,重元素体系(过渡金属...
MS-CASPT2 analysisultraviolet thermochromismWe interpret the reversal of the direction of the thermochromic shift of the first absorption band of peralkylated oligosilanes as the silicon chain is extended, based on multistate complete active space second-order perturbation theory (MS-CASPT2) ...
分子开关采用多组态CASSCF方法和MS-CASPT2方法研究了丁烯二腈中性分子及阳离子和阴离子的顺-反异构化机理.结果表明,中性分子和离子态的光顺-反异构化反应经历不同的非绝热跃迁途径:中性丁烯二腈受光激发至 S1态后,需克服一个不低于19.7 kJ/mol 的能垒才有机会到达基态和激发态间的圆锥交叉( S1/S0-CI),...
激发态双质子转移反应1,8-二羟基-2-萘甲醛MS-CASPT2//CASSCF激发态双质子转移反应长期困扰着理论和实验科学家并成为了一个悬而未决的热点问题.本文利用完全活化空间自洽场方法及其二阶微扰理论(MS-CASPT2//CASSCF)系统地研究了典型体系1,8-羟基-2-萘甲醛(DHNA)的激发态双质子转移反应以及相关的激发态弛豫过程...
MS-CASPT2//CASSCF激发态双质子转移反应长期困扰着理论和实验科学家并成为了一个悬而未决的热点问题.本文利用完全活化空间自洽场方法及其二阶微扰理论(MS-CASPT2//CASSCF)系统地研究了典型体系1,8-羟基-2-萘甲醛(DHNA)的激发态双质子转移反应以及相关的激发态弛豫过程.在MS-CASPT2//CASSCF水平下,本文优化...
Correlated ab initio methods [CASPT2 and R-CCSD(T)] in conjunction with the ANO-RCC basis sets in large contraction were used to calculate potential energy curves (PECs) of the ground and excited electronic states of CsH + (doublets and quartets) with the inclusion of the scalar ...
unnatural baseWe have employed the highly accurate multistate complete active space second-order perturbation theory (MS-CASPT2) method to investigate the photoinduced excited state relaxation properties of one unnatural base, namely Z. Upon excitation to the S2 state of Z, the internal conversion ...
MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimersVerzeniR.MóO.CimasA.CorralI.Yá?ezM.ingentaconnectTheoretical Chemistry Accounts
MS-CASPT2 level of theoryC 2v symmetryThe open and closed forms of ozone and the path connecting them through a transition state, in C 2 v symmetry, are explored using the multi-state, multi-configurational second order perturbative method, MS-CASPT2. It is demonstrated that, by using ...