銆愯搴ч鐩€?span style="font-family: times new roman; font-size: 16px;">X-ray Raman scattering of liquids:Is water one liquid or two?
銆愪富 璁?浜恒€?span style="font-family: times new roman; font-size: 16px;">Faris Gel鈥檓ukhanov鏁欐巿
Faris Gelmukhanov锛岀憺鍏哥殗瀹跺伐瀛﹂櫌鏁欐巿锛屼富瑕佷粠浜媂灏勭嚎绉戝銆侀潪绾挎€у厜瀛﹀拰婵€鍏夊姩鍔涘棰嗗煙鐨勭爺绌讹紝鍖呮嫭寮哄満婵€鍏変笌鍘熷瓙鍒嗗瓙绛夐噺瀛愪綋绯荤浉浜掍綔鐢ㄧ殑鐮旂┒銆乆灏勭嚎閲忓瓙鍔ㄥ姏瀛︾悊璁虹爺绌躲€乆灏勭嚎鍏夎氨瀛︾爺绌朵互鍙婃椂闂村垎杈ㄧ殑X灏勭嚎婵€鍏夊姩鍔涘鐮旂┒绛夈€傚凡鍦?span style="font-family: times new roman; font-size: 16px;">Nature Physics, Nature Photonics, Nature Communications, PNAS, PRL, JACS, Angew绛夊叿鏈夐噸瑕佸浗闄呭奖鍝嶅姏鐨勫鏈湡鍒婂彂琛ㄨ鏂?50浣欑瘒锛屾媴浠诲绉嶅浗闄呮湡鍒婄紪濮斾互鍙婅繎25绉嶅浗闄呮湡鍒婄殑瀹＄浜猴紝涓绘寔鐟炲吀鍜屾鐩熺瓑鍚勭被鑷劧绉戝鍩洪噾銆?/span>
Local probes of the electronic ground and valence excited states are essential for understanding hydrogen bonding in aqueous environments. Vibrational infra-red (IR) spectroscopy is an established technique for investigations of hydrogen bonding. High-resolution X-ray absorption spectroscopy and resonant inelastic X-ray scattering (RIXS) offers a complement to IR vibrational spectroscopy. The propagation of the nuclear wave packet in dissociative core-excited stateresults in the long vibrational progression seen in both theory and experiment. This gives great advantage of RIXS in comparison with IR spectroscopy which probes mainly the first OH excitation. We show how different resonant inelastic X-ray scattering (RIXS) channels deliver separate information; about the local structure via long-range dynamics in quasi-elastic RIXS and about short-range dynamics, which is much less sensitive to the structure, in the electronically inelastic 1b1 and 4a鈥欌€?channel in water and methanol, respectively. Our theoretical framework is composed of classical ab initio molecular dynamics (MD) simulations, calculation of local potential energy surfaces from the sampled configurations, and quantum wave packet modeling of the nuclear motion in relevant degrees of freedom.