Yong-Tao Ma

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Four-dimensional ab initio intermolecular potential energy surfaces (PESs) for CH3F-He that explicitly incorporates dependence on the Q3 stretching normal mode of the CH3F molecule and are parametrically dependent on the other averaged intramolecular coordinates have been calculated. Analytical three-dimensional PESs for v3(CH3F) = 0 and 1 are obtained by(More)
In the title compound, [FePdBr(C(5)H(5))(C(11)H(10)N(2))(C(26)H(36)NP)]·CH(2)Cl(2), the Pd atom displays a distorted square-planar coordination environment. The five-membered metallacycle adopts an envelope conformation with the coordinated cyclo-penta-dienyl C atom 0.4222 (4) Å out of plane. The dihedral angle between the pyrimidinyl ring and substituted(More)
An effective four-dimensional ab initio potential energy surface (PES) for He-OCS, which explicitly incorporates dependence on the intramolecular Q(1) (O-C) stretch normal mode of OCS and is parametrically dependent on its Q(3) (C-S) stretch coordinate has been calculated at the coupled-cluster single double triple/aug-cc-pVQZ level including bond(More)
Direct dynamics simulations were performed to study the SN2 double inversion mechanism SN2-DI, with retention of configuration, for the F- + CH3I reaction. Previous simulations identified a transition state (TS) structure, i.e. TS0, for the SN2-DI mechanism, including a reaction path. However, intrinsic reaction coordinate (IRC) calculations from TS0 show(More)
OBJECTIVE To study the clinical characteristics of pediatric hemorrhagic fever with renal syndrome (HFRS), and to improve its understanding so as to reduce the misdiagnosis. METHODS A retrospective analysis was performed on the clinical data of 26 children with HFRS between January 2009 and December 2012. RESULTS The age of disease onset was mainly(More)
The origin and strength of intra- and inter-molecular vibrational coupling is difficult to probe by direct experimental observations. However, explicitly including or not including some specific intramolecular vibrational modes to study intermolecular interaction provides a precise theoretical way to examine the effects of anharmonic coupling between modes.(More)
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