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Dolgov, E.K.; Bataev, V.A.; Godunov, I. A.

doi:10.1023/a:1022471609740

Cited by 7 publications

(14 citation statements)

References 5 publications

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“…Summarizing the content of Table II and the data obtained in [4], the following structural changes upon S 1 4S 0 excitation can be identified: ⌬d(NO) ϭ ϩ0.03 Å; ⌬Є(CNO) ϭ ϩ4.0°; d(CN) stays approximately the same; the CH 3 group changes its orientation from eclipsed to staggered with a barrier to rotation V 3 ϭ 550 cm…”

Section: Equilibrium Geometries and Barriers To Internal Rotationmentioning

confidence: 85%

“…Our previous investigation of the CH 3 NO ground state [4] demonstrated that atomic orbital (AO) basis sets of types 6-31G** and 6-311ϩϩG** are suitable for HF, single-reference CI, and MP2 calculations. On the other hand, the correlationconsistent basis sets of cc-pVnZ (with n ϭ D, T) type are more suitable for multiconfigurational and multireference approaches such as CASSCF, MR-CI, and MR-AQCC.…”

Section: Multiconfigurational Self-consistent Field (Scf)mentioning

confidence: 99%

“…For the CH 3 NO molecule in the S 0 state [4], appropriate accuracy was achieved when MP2/6-311ϩϩG**, CASSCF(8-6)/cc-pVDZ, and MR-CI/ CAS(6-4)/cc-pVDZ techniques are employed, where the notation (8-6) defines the complete active space: 8 electrons distributed over 6 molecular orbitals (MOs) { NO , NO , n ϩ , n Ϫ , * NO , * NO } (according to [3,4] we use the symbols n ϩ and n Ϫ for the orbitals resulting from the n N and n O mixing); MR-CI/CAS(6-4), multireference CI calculation using the canonical MOs of the CASSCF(6-4) approach where the active space consists of 6 electrons distributed over 4 MOs { NO , n ϩ , n Ϫ , * NO }. However, the best agreement with the experiment was achieved when both the most sophisticated correlation technique and the saturated basis set were employed, namely, MR-AQCC/CAS(6-4)/ccpVTZ.…”

Section: Multiconfigurational Self-consistent Field (Scf)mentioning

confidence: 99%

“…To obtain the qualitative information concerning the lowest electronic states of the molecule considered we used CASSCF(14-12)/cc-pVDZ approximation (see [4], 14 electrons distributed over 12 MOs { CH , CNO , CNO , NO , NO , n ϩ , n -, * NO , * NO , * CNO , * CNO , * CH }). The smaller (8-6) active space was also used because it was proven to be effective in the investigations of the molecule in the ground state and seems not too small to cause essential underestimation of the correlation energy.…”

Section: Qualitative Description Of the Low-lying Excited Statesmentioning

confidence: 99%

“…In our previous article [4], we tested several ab initio methods for correct description of the nitrosomethane structure in the S 0 state. The results of the systematic investigation of this molecule in the first excited singlet (S 1 ) and triplet (T 1 ) electronic states and their comparison with the literature data [1][2][3] are presented here.…”

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confidence: 99%

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Ab initio description of the structure and dynamics of the nitrosomethane molecule in the first excited singlet and triplet electronic states

Dolgov¹,

Bataev²,

Пупышев³

et al. 2003

Int J of Quantum Chemistry

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Electronic structure of the low-lying excited states of the CH 3 NO molecule is considered. The detailed analysis of the first excited triplet and singlet states of this molecule is performed by different ab initio methods to estimate equilibrium geometry, barriers to internal rotation, harmonic frequencies, and adiabatic transition energies. Anharmonic vibrational approximations are also considered. The multidimensional VibSCF scheme and the 1-D variational method for the section of the potential energy surface along the torsion coordinate are used. Theoretical results are found to be in good agreement with experimental data.

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Section: Equilibrium Geometries and Barriers To Internal Rotationmentioning

confidence: 85%

Section: Multiconfigurational Self-consistent Field (Scf)mentioning

confidence: 99%

Section: Multiconfigurational Self-consistent Field (Scf)mentioning

confidence: 99%

Section: Qualitative Description Of the Low-lying Excited Statesmentioning

confidence: 99%

mentioning

confidence: 99%

See 3 more Smart Citations

Ab initio description of the structure and dynamics of the nitrosomethane molecule in the first excited singlet and triplet electronic states

Dolgov¹,

Bataev²,

Пупышев³

et al. 2003

Int J of Quantum Chemistry

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Effects of gamma radiation on the noninjured and unprotected left main

Wolfram

Cheneau

Lew

et al. 2004

Cathet Cardio Intervent

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The aim of this study was to evaluate the effect of gamma radiation on the noninjured, unprotected left main coronary artery. Noninjured vessel segments are often radiated during treatment of in-stent restenosis with PCI and gamma radiation. Angiographic analysis using QCA methods was performed on 55 left main arteries of patients (32 with radiation of the left main compared to 23 controls) who participated in the Washington Radiation for In-Stent Restenosis Trials (WRIST). Baseline demographics and follow-up were comparable between the two groups, concluding that gamma radiation with long radiation safety margins is feasible and safe. Gamma radiation of noninjured irradiated left main vessels when used to facilitate wide radiation margins for proximal irradiated injured LAD and LCx is safe and does not compromise the vessel integrity and its lumen.

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A 20‐channel coil for improved magnetic resonance imaging of the optic nerve

Minalga

Rose

Choi

et al. 2011

Concepts Magn Reson

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The purpose of this thesis is to design and construct a radio‐frequency coil for imaging the optic nerve on a 3 Tesla magnetic resonance imaging scanner. The goal of the work is to increase signal‐to‐noise ratio from the orbits to the optic chiasm, compared to the current coil designs used for imaging the optic nerve. The coil utilizes a mask fiberglass former, with the coils designed to obtain the most signal‐to‐noise ratio at the optic nerve. The design uses a 20‐channel radio‐frequency coil array, with coil placement along the optic nerve. The signal‐to‐noise ratio achieved was compared to the clinically available 12‐channel head coil. The improved signal‐to‐noise ratio allowed for higher resolution, diffusion tensor imaging, and parallel imaging superior to the current standard. Patient images showed that the plaques evidenced in the images correspond well to patient histories of bilateral and unilateral disease of the optic nerves. This optic nerve coil has shown improved patient care after increasing the diagnostic power of the magnetic resonance imaging scanner. © 2011 Wiley Periodicals, Inc. Concepts Magn Reson Part B (Magn Reson Engineering) 39B: 26–36, 2011

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Untitled

Cited by 7 publications

References 5 publications

Ab initio description of the structure and dynamics of the nitrosomethane molecule in the first excited singlet and triplet electronic states

Ab initio description of the structure and dynamics of the nitrosomethane molecule in the first excited singlet and triplet electronic states

Effects of gamma radiation on the noninjured and unprotected left main

A 20‐channel coil for improved magnetic resonance imaging of the optic nerve

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