koopmanss theorem provides a theoretical framework for understanding ionization energies in quantum chemistry.
koopmans定理为理解量子化学中的电离能提供了理论框架。
the koopmanss approximation assumes that orbital energies correspond directly to ionization potentials.
koopmans近似假设轨道能量直接对应于电离势。
according to koopmanss theory, the homo energy equals the first ionization energy of molecules.
根据koopmans理论，homo能量等于分子的第一电离能。
scientists apply the koopmanss method to calculate electron removal energies in various compounds.
科学家应用koopmans方法计算各种化合物中的电子移除能。
the koopmanss formalism neglects electron relaxation effects that occur upon ionization.
koopmans形式忽略了电离过程中发生的电子弛豫效应。
koopmanss states can be used to predict and interpret photoelectron spectra accurately.
koopmans态可用于准确预测和解释光电子能谱。
the koopmanss interpretation treats orbital energies as negative ionization potentials.
koopmans解释将轨道能量视为负的电离势。
in computational chemistry, koopmanss approximation significantly simplifies hartree-fock calculations.
在计算化学中，koopmans近似大大简化了hartree-fock计算。
researchers often compare koopmanss predictions with experimental photoelectron spectroscopy data.
研究人员经常将koopmans预测与实验光电子能谱数据进行比较。
the accuracy of koopmanss framework decreases for deeper molecular orbitals.
koopmans框架的准确性对于深层分子轨道会降低。
koopmanss theorem requires the frozen orbital approximation to remain valid.
koopmans定理要求冻结轨道近似保持有效。
limitations of koopmanss approach include ignoring electron correlation and orbital relaxation.
koopmans方法的局限性包括忽略电子相关和轨道弛豫。
koopmanss theorem provides a theoretical framework for understanding ionization energies in quantum chemistry.
koopmans定理为理解量子化学中的电离能提供了理论框架。
the koopmanss approximation assumes that orbital energies correspond directly to ionization potentials.
koopmans近似假设轨道能量直接对应于电离势。
according to koopmanss theory, the homo energy equals the first ionization energy of molecules.
根据koopmans理论，homo能量等于分子的第一电离能。
scientists apply the koopmanss method to calculate electron removal energies in various compounds.
科学家应用koopmans方法计算各种化合物中的电子移除能。
the koopmanss formalism neglects electron relaxation effects that occur upon ionization.
koopmans形式忽略了电离过程中发生的电子弛豫效应。
koopmanss states can be used to predict and interpret photoelectron spectra accurately.
koopmans态可用于准确预测和解释光电子能谱。
the koopmanss interpretation treats orbital energies as negative ionization potentials.
koopmans解释将轨道能量视为负的电离势。
in computational chemistry, koopmanss approximation significantly simplifies hartree-fock calculations.
在计算化学中，koopmans近似大大简化了hartree-fock计算。
researchers often compare koopmanss predictions with experimental photoelectron spectroscopy data.
研究人员经常将koopmans预测与实验光电子能谱数据进行比较。
the accuracy of koopmanss framework decreases for deeper molecular orbitals.
koopmans框架的准确性对于深层分子轨道会降低。
koopmanss theorem requires the frozen orbital approximation to remain valid.
koopmans定理要求冻结轨道近似保持有效。
limitations of koopmanss approach include ignoring electron correlation and orbital relaxation.
koopmans方法的局限性包括忽略电子相关和轨道弛豫。
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