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Inactive excitations

The use of anonymous parentage for inactive excitations in SS-MRCC method API-SSMRCC theory... [Pg.593]

We now describe in a succinct manner anew theoretical innovation to reduce the number of cluster amplitudes in a physically sensible way. Since the number of the inactive excitations from the model CSFs are numerous, it seems, guided by perturbative arguments, to assume that the magnitudes of the inactive excitations are independent of the model CSFs (f>. ... [Pg.593]

In the Ansatz above, the full cluster operator is split into two parts T and T. The cluster operator T, taken to be independent of p, is restricted to purely inactive excitations of the type singles [Tp (inactive h inactive p)] and doubles [T2- (inactive 2h —> inactive 2p)] and the associated projector is denoted by the symbol Q. The excitations due to the other cluster operator involve at least inactive (3h — 3p) type or at least one active orbital line. The corresponding projector is labeled by Qi. In our formalism, the excitations due to the cluster operators and T are described by the symbol exi and ex2, respectively. The virtual space is spanned by the sets of exi and ex2 type of functions and hence... [Pg.593]

Since the cluster amplitudes for the inactive excitations are assumed to be independent of the parentage we call this version of SS-MRCC theory as using anonymous parentage for inactive excitations (API-SSMRCC). [Pg.593]

In Eq. (56) or Eq. (57), no quasi-open or closed operators can project on to Xh since they have no inactive excitations in them, being labeled by active lines only. Hence, they do not appear in Eq. (56) or Eq. (57) for the Q-projection. Eq. (57) defines all the open components of Top, for every pu. By an entirely similar reasoning, we project all the quasi-open components of both sides of Eq. (55) for each /a and equate them (as the sufficiency conditions for defining Tq-opY... [Pg.608]

Similarly, for all two-, three-body,... excitations involving only inactive orbitals, there cannot be any factorized F, since there are only inactive orbitals in the pair (Ip,Ap). Hence, for all inactive excitations, of excitation rank i, we can write the matrix equation to be solved as... [Pg.41]

The above E energy correction directly provides an approximation to the dynamical electron correlation. For this correction only those 0k fimctions give contributions where at least one inactive excitation appears, otherwise (0k H Eo) = 0. It means that at least one inactive one-particle energy shows up in the denominator, which is a useful property, as it provides a certain amount of protection against the singular behavior of the perturbation denominator. [Pg.245]

Michaels C A, Mullin A S, Park J, Chou J Z and Flynn G W 1998 The collisional deactivation of highly vibrationally excited pyrazine by a bath of carbon dioxide excitation of the infrared inactive (10°0), (02°0), and (02 0) bath vibrational modes J. Chem. Phys. 108 2744-55... [Pg.3015]

There have been many references in this book to the role of neurotransmitters in the control of CNS excitability. It is therefore appropriate, but possibly foolhardy, to see if the two natural extremes of that excitability, namely sleep and waking, can be explained in terms of neurotransmitter activity. Of course, these states are not constant our sleep can be deep or light and, even when we are awake, our attention and vigilance fluctuate, as the reading of these pages will no doubt demonstrate. Also, the fact that we sleep does not mean that our neurotransmitters are inactive this would imply that sleep is a totally passive state, whereas all the evidence suggests that it is an actively induced process, subject to refined physiological control. [Pg.477]

Similarly, the first-order expansion of the p° and a of Eq. (5.1) is, respectively, responsible for IR absorption and Raman scattering. According to the parity, one can easily understand that selection mles for hyper-Raman scattering are rather similar to those for IR [17,18]. Moreover, some of the silent modes, which are IR- and Raman-inactive vibrational modes, can be allowed in hyper-Raman scattering because of the nonlinearity. Incidentally, hyper-Raman-active modes and Raman-active modes are mutually exclusive in centrosymmetric molecules. Similar to Raman spectroscopy, hyper-Raman spectroscopy is feasible by visible excitation. Therefore, hyper-Raman spectroscopy can, in principle, be used as an alternative for IR spectroscopy, especially in IR-opaque media such as an aqueous solution [103]. Moreover, its spatial resolution, caused by the diffraction limit, is expected to be much better than IR microscopy. [Pg.94]

Albuquerque, E.X. Warnick, J.E. Aguayo, L.G. Ickowicz, R.K. Blaustein, M.P. Maayani, S. and Weinstein, H. Phencyclidine Differentiation of behaviorally active from inactive analogs based on interactions with channels of electrically excitable membranes and of cholinersic receptors. In Kamenka, J.M. Domino, E.F. and Geneste P., eds. Phencvclidine and Related Arvl hexvl ami nes Present and Future Appl i cat ions. Ann Arbor ... [Pg.62]

J.E. and Albuquerque, E. X. Descriminant effects of behavioral -ly active and inactive analogs of phencyclidine on membrane electrical excitability. J. Pharmacol Exp Ther 228 80-87, 1984. Albuquerque, E.X. Tsai, M.C. Aronstam, R.S Witkop, B. ... [Pg.144]

As with other first-row transition metals, copper complexes are not expected to be satisfactory singlet oxygen photogenerators, because of the rapid deactivation of excited states in the presence of partially filled d-orbitals. The exceptional case of the copper(II) benzochlorin iminium salt ((18), M = Cu) has already been referred to (Section 9.22.5.6) this showed bioactivity, although the nickel(II) complex ((18), M = Nin) was inactive.195... [Pg.978]

The answer is local anesthetic properties it can block the initiation or conduction of a nerve impulse. It is biotransformed by plasma esterases to inactive products. In addition, cocaine blocks the reuptake of norepinephrine. This action produces CNS stimulant effects including euphoria, excitement, and restlessness Peripherally, cocaine produces sympathomimetic effects including tachycardia and vasoconstriction. Death from acute overdose can be from respiratory depression or cardiac failure Cocaine is an ester of benzoic acid and is closely related to the structure of atropine. [Pg.159]

Among multitryptophan proteins emitting light around 330 nm, we have observed the largest red-edge effect (estimated from the difference between the maxima of the fluorescence spectra obtained at 290- and 305-nm excitation) for papain in the active and inactive forms (13 and 10 nm, respectively). Large shifts were also observed for rabbit muscle asparagyl- and valyl-RNA synthetases (8 nm). For rabbit aldolase A, the observed shift was 6 nm, for skeletal muscle myosin, 4.5 nm, for chymotrypsin, 2.5 nm, and for carbonic... [Pg.103]


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