The NV⁰ defect in diamond has been investigated quantum-mechanically, by analyzing its structural, electronic, vibrational and magnetic properties. The possible spin states for NV⁰ are a quartet ${\mathrm{N}\mathrm{V}}_q^0$ (⁴A₂ symmetry) and a doublet (²E symmetry). In the latter state a single electron occupies a double degenerate level producing a Jahn Teller distortion that removes the degeneracy and lowers the total energy. The symmetry reduces from C_3v to C_S and two local minima are indeed identified, to be indicated as ${\mathrm{N}\mathrm{V}}_{d1}^0$ (²A′ symmetry) and ${\mathrm{N}\mathrm{V}}_{d2}^0$ (²A″ symmetry). ${\mathrm{N}\mathrm{V}}_{d1}^0$ is the ground state, and is more stable than ${\mathrm{N}\mathrm{V}}_q^0$ by ~ 0.5 eV, and than ${\mathrm{N}\mathrm{V}}_{d2}^0$ by ~ 0.2 eV, irrespective of the functional or basis set adopted.

The EPR hyperfine coupling tensor has been computed for ${\mathrm{N}\mathrm{V}}_q^0$ and has been found to be in excellent agreement with available experimental data. The IR spectra of the NV defects (the three neutral cases and also the negatively charged one, for comparison) show specific peaks and shape that characterize each system and differentiate the spectra according to the spin and charge state. The Raman spectra of the NV⁰ defects shows a single peak, redshifted with respect to the single peak of pristine diamond by 2 cm⁻¹ only, but in turn well separated from the negatively charged form of the defect.

通过分析金刚石的结构、电子、振动和磁特性，已经对金刚石中的 NV ⁰缺陷进行了量子力学研究。NV ⁰可能的自旋态是四重奏${\mathrm{N}\mathrm{伏}}_q^0$( ⁴ A ₂对称) 和双峰 ( ² E对称)。在后一种状态中，单个电子占据双简并能级，产生 Jahn Teller 畸变，消除简并并降低总能量。对称性从C _{3 v}减少到C _S并且确实确定了两个局部最小值，表示为${\mathrm{N}\mathrm{伏}}_{d1}^0$( ² A ′ 对​​称性) 和${\mathrm{N}\mathrm{伏}}_{d2}^0$（²甲“对称）。${\mathrm{N}\mathrm{伏}}_{d1}^0$ 是基态，比基态更稳定 ${\mathrm{N}\mathrm{伏}}_q^0$ 约 0.5 eV，并且比 ${\mathrm{N}\mathrm{伏}}_{d2}^0$ 约 0.2 eV，与采用的功能或基组无关。

EPR 超精细耦合张量已计算为 ${\mathrm{N}\mathrm{伏}}_q^0$并且已经发现与可用的实验数据非常一致。NV 缺陷的 IR 光谱（三种中性情况和带负电荷的情况，用于比较）显示出特定的峰和形状，这些峰和形状表征每个系统并根据自旋和电荷状态区分光谱。NV ⁰缺陷的拉曼光谱显示单峰，相对于原始金刚石的单峰仅红移2 cm ^-1，但反过来与缺陷的带负电形式很好地分离。