P. Bruna

发表

Theoretical study of hyperfine coupling constants and electron spin g factors for X2Σ+ diatomics from Groups 1 and 2

P. Bruna, F. Grein, 2002 .

Theoretical studies on singlet and triplet states of Ge2

Christopher M. Clouthier, P. Bruna, F. Grein, 2005 .

An ab initio investigation of the infrared and visible-UV spectra of BN+, and photoionization spectrum of BN

P. Bruna, F. Grein, R. C. Mawhinney, 1995 .

Comparison of perturbatively corrected MRD CI results with a full CI treatment of the BH ground state

S. Peyerimhoff, P. Bruna, R. Buenker, 1983 .

Approaching the full CI limit with MRD CI calculations: The X 1A1 state of water with a double-zeta basis

R. Phillips, S. Peyerimhoff, P. Bruna, 1984 .

Hyperfine coupling constants and electron-spin g-factors of the isovalent radicals C2−, Li2C2+, linear CCX (X=H, Li, Be+), and bent C2X (X=Li, Na, Be+, Mg+). An ab initio study☆

P. Bruna, F. Grein, 2002 .

Ab initio study of the electron-spin magnetic moments (g-factors) of C2−, CSi−, Si2−, LiC2, NaC2, and LiSi2

P. Bruna, F. Grein, 2000 .

Theoretical study of the electron-spin magnetic moments (g-factors) of F2− and Cl2− (X2−), as well as MX2 and M2X2+ compounds with M=Li, Na

P. Bruna, F. Grein, 1999 .

Stability, properties and electronic g-tensors of H2CO− as stabilized in H2CO·Na complexes

G. Lushington, P. Bruna, F. Grein, 1997 .

ELECTRON-SPIN G-FACTORS OF H2-. AN AB INITIO STUDY

G. Lushington, P. Bruna, F. Grein, 1996 .

The electron-spin magnetic moments (g factors) of O3−, O3Li, and O3Na: An ab initio study

P. Bruna, F. Grein, 1998 .

MRCI studies on the electronic structure of AlN and AlN−, and the electron affinity of AlN

Christopher M. Clouthier, P. Bruna, F. Grein, 2003 .

Ab initio study of the electronic structure of AlP− and electron affinity of AlP

P. Bruna, F. Grein, 1989 .

Strongly bound multiply excited states of B+2 and B2

James S. Wright, P. Bruna, 1989 .

Theoretical study of the ionization potentials of boron dimer

James S. Wright, P. Bruna, 1990 .

Comparison of the structure and spectra of the HNO+ and NOH+ ions using ab initio SCF and CI methods

S. Peyerimhoff, P. Bruna, R. Buenker, 1977 .

The GaAs and GaAs+ radicals: An ab initio MRD-Cl study

S. Peyerimhoff, P. Bruna, F. Grein, 1989 .

Theoretical study of the electron–spin magnetic moment (g-tensor) of FCl−

P. Bruna, F. Grein, 2000 .

Ab initio MRD-CI study of the electronic spectrum of SiH

S. Peyerimhoff, P. Bruna, R. Buenker, 1983 .

MRD-CI calculations for the low-lying electronic states of scandiumhydride and titaniumhydride

S. Peyerimhoff, P. Bruna, R. Buenker, 1983 .

Non-empirical SCF and Cl Study of the ground and excited states of thioformaldehyde

P. Rosmus, S. Peyerimhoff, P. Bruna, 1974 .

Spectroscopy of Formaldehyde. 1. Ab Initio Studies on Singlet Valence and Rydberg States of Planar H2CO, with Emphasis on 1(.pi.,.pi.) and 1(.sigma.,.pi.)

P. Bruna, F. Grein, M. Hachey, 1995 .

Hyperfine coupling constants, electron-spin g-factors and vertical spectra of the X2Σ+ radicals BeH, MgH, CaH and BZ+, AlZ+, GaZ+(Z = H, Li, Na, K). A theoretical study

P. Bruna, F. Grein, 2003 .

MRD-CI study on the isomers SiOH and HSiO

P. Bruna, F. Grein, 1988 .

Stability of BN and its ions, from BN3+ to BN2−: AN ab initio MRD–CI study

P. Bruna, F. Grein, R. C. Mawhinney, 1995 .

Excited‐State Potentials

S. Peyerimhoff, P. Bruna, 2007 .

Ab Initio MRD‐CI Calculations for HAB Molecules I. Isomerization Energies for HOS, HNP and HCSi and Their Positive Ions

S. Peyerimhoff, P. Bruna, R. Buenker, 1980 .

Configuration interaction studies on the S2 surface of H2CO: 21A′(σ, π*/π, π*) as perturber of 1 1B2(n, 3s)

P. Bruna, F. Grein, M. Hachey, 1994 .

Ab initio CI study of the electronic spectrum of acetone

B. A. Hess, S. Peyerimhoff, P. Bruna, 1976 .

Non-adiabatic coupling matrix elements for large CI wavefunctions

S. Peyerimhoff, P. Bruna, R. Buenker, 1980 .

Ab initio study of the vertical spectrum and ionization potentials of silanethione (H2SiS)

P. Bruna, F. Grein, 1992 .

Vertical electronic spectra of the isovalent molecules H2CNH, H2SiNH, H2CPH, and H2SiPH on the basis of MRD-CI calculations

S. Peyerimhoff, P. Bruna, Volker Krumbach, 1985 .

Theoretical study of the hyperfine coupling constants and electron-spin magnetic moments (g-factors) of X2Σ+ alkali-metal radicals XY± (X, Y=Li, Na, K)

P. Bruna, F. Grein, 2002 .

Trends in hyperfine coupling constants and electron‐spin g factors for X\documentclass{article}\pagestyle{empty}\begin{document}$^{2}\Sigma^{+}_{(g,u)}$\end{document} diatomics with 1,3, and 5 valence electrons

P. Bruna, F. Grein, 2002 .

Strongly bound doubly excited states of diatomic molecules

James S. Wright, P. Bruna, 1989 .

The electron-spin magnetic moment (g-tensor) of H2CO+ according to MRCI calculations

G. Lushington, P. Bruna, F. Grein, 2000 .

MRD-CI Method for the Study of Low-Lying Electronic States. Application to Second-Row Molecular Ions of Type AH2+, AH+, AB+, and HAB+

S. Peyerimhoff, P. Bruna, R. Buenker, 1983 .

Multireference configuration interaction studies on metastable states of the dication BN2

P. Bruna, F. Grein, R. C. Mawhinney, 1995 .

Ab initio MRD-CI calculation of the electron affinities of Si and SiH: study of three stable states of the respective negative ions

S. Peyerimhoff, P. Bruna, R. Buenker, 1983 .

Ab initio CI study of the stability and electronic spectrum of the HOCl molecule

S. Peyerimhoff, P. Bruna, R. Buenker, 1977 .

Doubly excited states of C2, C+2, and C2+2

James S. Wright, P. Bruna, 1991 .

The ground state of the CN+ ion: a multi-reference Ci study

Robert J. Buenker, Sigrid D. Peyerimhoff, Pablo J. Bruna, 1980 .

Strongly bound metastable states of B2+2

James S. Wright, P. Bruna, 1990 .

Theoretical study of low‐lying electronic states of CoH+

P. Bruna, F. Grein, J. Anglada, 1990 .

Electronic structure of the SiP+ radical on the basis of ab initio MRD-CI calculations

S. Peyerimhoff, P. Bruna, R. Buenker, 1984 .

Low-lying electronic states of CSi- and electron affinity of CSi according to ab initio MRD-CI calculations

S. Peyerimhoff, P. Bruna, R. Buenker, 1983 .

The relative stability of 2Σ+ and 2π states in the systems CSi−, Si2−, SiP and P2+ as predicted in MRD-CI calculations

S. Peyerimhoff, P. Bruna, R. Buenker, 1983 .

Theoretical study on N2+, P2+, As2+, NP+, NAs+, and PAs+: Hyperfine coupling constants for 12Σ(g)+, and electron-spin g-factors for 12Σg+/1,22Σu+(X2+) and 1,22Σ+ (XY+) states

P. Bruna, F. Grein, 2005 .

The and states of N2+: hyperfine and nuclear quadrupole coupling constants, electric quadrupole moments, and electron-spin g-factors. A theoretical study

P. Bruna, F. Grein, 2004 .

Comparing electron-spin g-tensor results of first-row radicals with those of higher rows

P. Bruna, F. Grein, 2000 .

The electron‐spin magnetic moments (g‐factors) of C2−, N2−, O2−, and F2− and corresponding M+X2− radicals (M=alkali metal)

P. Bruna, F. Grein, 2000 .

THEORETICAL STUDY OF THE VERTICAL ELECTRONIC SPECTRA OF O2- AND THE SUPEROXIDES LIO2 AND NAO2

P. Bruna, F. Grein, 1999 .

Structures and vibrational spectra of SO(n)(p-) sulfur oxides, MSO(n)(-) anions, and MSO(n), M2SO(n) salts in the gas phase (n = 1-3; p = 0-2; M = Li, Na, K). A density functional theory study.

P. Bruna, F. Grein, 2012, The journal of physical chemistry. A.

The low-lying electronic states X 3Σ-, a 1Δ and b 1Σ+ of PO-, NS- and PS- according to MRD-CI calculations

P. Bruna, F. Grein, 1987 .

Non-empirical CI potential curves for the ground and excited states of PH and its positive ion

S. Peyerimhoff, P. Bruna, R. Buenker, 1981 .

A theoretical study of the lowest 2 B 1, 2 A 1 and 2 B 2 electronic states in H2S+ and a comparison with corresponding states in related systems

S. Peyerimhoff, P. Bruna, R. Buenker, 1980 .

Low-lying electronic states of Ge2 +: a pseudopotential MRD-CI study

P. Bruna, F. Grein, 1991 .

Ab initio SCF and CI study of the HCS+-CSH+ system: Potential surfaces for hydrogen abstraction and internuclear bending For ground and excited states and vertical spectrum for HCS+

S. Peyerimhoff, P. Bruna, R. Buenker, 1978 .

Calculation of the vertical electron attachment energy of carbon dioxide: Continuum states for negative ions

S. Peyerimhoff, P. Bruna, R. Buenker, 1976 .

Ab initio investigation of the HCO+ and COH+ molecule-ions: Structure and potential surfaces for dissociation in ground and excited states

S. Peyerimhoff, P. Bruna, R. Buenker, 1975 .

Vertical electronic spectrum of CS molecule

W. E. Kammer, P. Bruna, K. Vasudevan, 1975 .

Synthesis of (TDAE)(O2SSO2)(s) and discovery of (TDAE)(O2SSSSO2)(s) containing the first polythionite, [O2SSSSO2]2-.

P. Bruna, F. Grein, J. Passmore, 2013, Inorganic chemistry.

Synthesis of [N(CH3)4]2O3SOSO2(s) and [N(CH3)4]2[(O2SO)2SO2]·SO2(s) containing (SO4)(SO2)x(2-) x = 1, 2, members of a new class of sulfur oxydianions.

T. Whidden, P. Bruna, F. Grein, 2013, Inorganic chemistry.

Theoretical prediction of the electronic spectrum of thioacetone and comparison with related systems

S. Peyerimhoff, P. Bruna, R. Buenker, 1977 .

Metastability in diatomic trications. An ab initio case study of Al23

James S. Wright, P. Bruna, 1993 .

An initio study of the cyclic, bridge-bonded and terminal-bonded isomers of P4S

S. Peyerimhoff, P. Bruna, 1991 .

Quadrupole, octopole, and hexadecapole electric moments of Σ, Π, Δ, and Φ electronic states: Cylindrically asymmetric charge density distributions in linear molecules with nonzero electronic angular momentum

P. Bruna, F. Grein, 2007 .

Relative stabilities of the asymmetric OPOP, symmetric OPPO and cyclic conformations of P2O2

S. Peyerimhoff, P. Bruna, M. Mühlhäuser, 1991 .

Ab initio study of the structure, isomers and vertical electronic spectrum of the formyl radical HCO

S. Peyerimhoff, P. Bruna, R. Buenker, 1976 .

Axial asymmetry of the charge- and spin-density distributions in Pi states. Molecular quadrupole moments and hyperfine coupling constants of CH, NH, OH, CF, LiO, NO, and FO.

P. Bruna, F. Grein, 2009, The journal of physical chemistry. A.

The X2Π and A2Σ+ states of FH+, ClH+ and BrH+: theoretical study of their g -factors and fine/hyperfine structures

P. Bruna, F. Grein, 2006 .

Theoretical Study of the Vertical Electronic Spectra, Electron-Spin g-Factors and Hyperfine Coupling Constants of the (C2v) Cyclic Radicals C3+, Si3+, C3− and Si3−

P. Bruna, F. Grein, 2003 .

Electronic structure of the B2- radical

James S. Wright, P. Bruna, 1990 .

Theoretical prediction of the potential curves for the lowest‐lying states of the CSi+ and Si2+ molecular ions

S. Peyerimhoff, P. Bruna, R. Buenker, 1981 .

The A2Πu state of N2+: Electric properties, fine and hyperfine coupling constants, and magnetic moments (g-factors). A theoretical study

P. Bruna, F. Grein, 2008 .

Ab initio MRD-CI study on low-lying electronic states in the HNO, NOH isomers

P. Bruna, 1980 .

Ab initio study of the structure, isomers and vertical electronic spectrum of the formyl radical HCO

S. Peyerimhoff, P. Bruna, R. Buenker, 1976 .

On the electronic structure of NOH (hyponitrous acid monomer) in the ground state

P. Bruna, C. Marian, 1979 .

Ab initio study on the isomers HNO + and NOH + . vertical spectra and heat of formation

P. Bruna, C. Marian, 1979 .

Benchmark ab initio calculations of formaldehyde, H2CO

P. Bruna, F. Grein, M. Hachey, 1997 .

Theoretical prediction of the potential curves for the lowest‐lying states of the isovalent diatomics CN+, Si2, SiC, CP+, and SiN+ using the abinitio MRD‐CI method

S. Peyerimhoff, P. Bruna, R. Buenker, 1980 .

Configuration interaction study of the electronic spectrum of methinophosphide, HCP

S. Karna, P. Bruna, F. Grein, 1990 .

Stability of highly excited electronic states of Be 2

James S. Wright, P. Bruna, Baoqi Meng, 1993 .

The electronic spectrum, photodecomposition and dissociative electron attachment of CF2Cl2: An ab initio configuration interaction study

S. Peyerimhoff, P. Bruna, M. Lewerenz, 1985 .

Spectroscopy of Formaldehyde. 2. Multireference Configuration Interaction Study on Triplet and Quintet States of H2CO

P. Bruna, F. Grein, M. Hachey, 1995 .

Metastable states of the trication BN3+: an ab initio MRD-CI study

P. Bruna, F. Grein, R. C. Mawhinney, 1995 .

A theoretical study of the vibronic structure in the electronic spectrum of HNO

P. Bruna, C. Marian, M. Mladenović, 1982 .

Theoretical study of the stability of the dianion and the related species LiBNLi, NaBNNa and BNCa

P. Bruna, F. Grein, Robert Mawhinney, 1996 .

Ab initio MRD—CI study on H2S+. Dissociation correlation diagram for the Ã 2A1 and B̃2B2 electronic states

P. Bruna, G. Hirsch, 1980 .

The negative ion BN−and its role in determining the ground state of BN via photodetachment. An MRDCI ab initio study

P. Bruna, F. Grein, R. C. Mawhinney, 1993 .

Transition probabilities for the B 1Δg-A 1Πu and B′ 1Σg+ -A1Πu infrared bands of C2. An ab initio study

James S. Wright, P. Bruna, J. Wright, 1991 .

Theoretical study of the transition probabilities of the doubly-excited states E1.SIGMA.g+ of C2 and 22.SIGMA.g+ of C2+

James S. Wright, P. Bruna, 1992 .

Ab initio study of the X3Σ−, a1Δ, b1Σ+ states of GeH−, and electron affinity of GeH

P. Bruna, F. Grein, 2001 .

Development of a Computational Strategy in Electronic Structure Calculations: Error Analysis in Configuration Interaction Treatments

Robert J. Buenker, Sigrid D. Peyerimhoff, Pablo J. Bruna, 1981 .

Theoretical investigation of the low-lying electronic states of TiH

S. Peyerimhoff, P. Bruna, J. Anglada, 1990 .

Comparison between isoelectronic transition metal hydrides. MRD-CI results for ScH+ and TiH+

S. Peyerimhoff, P. Bruna, R. Buenker, 1984 .

Stability and structure of the C2H6 + ion: investigation of the photoelectron spectrum of ethane below 14 eV using ab initio methods

S. Peyerimhoff, P. Bruna, R. Buenker, 1977 .

STABILITY, PROPERTIES, AND ELECTRONIC G TENSORS OF THE H2COH RADICAL

P. Bruna, F. Grein, 1998 .

Theoretical investigation of the structures and relative energies of the isomer pairs HSiS/SiSH, HSiS+/SiSH+, and HSiS-/SiSH-

P. Bruna, F. Grein, 1992 .

Characterization of the excited electronic states of the SH radical by ab initio methods

P. Bruna, G. Hirsch, 1987 .

MRD CI study on the low-lying states of AlP

S. Karna, S. Peyerimhoff, P. Bruna, 1989 .

Multireference (single) and double-excitation: configuration interaction (MRD-CI) study of the radicals CN, SiN, and SiP, and the linear structures of HSiP and SiPH in their electronic ground and various excited states

S. Peyerimhoff, P. Bruna, H. Dohmann, 1984 .

Configuration interaction studies on the electronic state and structure of PS

S. Karna, P. Bruna, F. Grein, 1988 .

Ab initio SCF and CI calculations for ground and low-lying valence and Rydberg excited states of HOCl and HClO in linear and bent nuclear conformations

S. Peyerimhoff, P. Bruna, R. Buenker, 1979 .

Hyperfine coupling constants and electron-spin g-factors of B2+, Al2+, Ga2+, BAl+, BGa+, and AlGa+: An ab initio study

P. Bruna, F. Grein, 2002 .

The Spectroscopy of Formaldehyde: III. Out-of-Plane Potentials and Geometry Optimizations for Singlet States

P. Bruna, F. Grein, M. Hachey, 1996 .

The Electronic Spectrum of H2COH Revisited

P. Bruna, F. Grein, 2001 .

Electron‐spin magnetic moments of the 2Σ+ ions Li2+, Li2−, and Be2+: An ab initio ROHF study

G. Lushington, P. Bruna, F. Grein, 1997 .

Doubly excited states of B2, B2+, B22+ and B2−

P. Bruna, James S. Weight, 1990 .

The electronic spectrum of ScH

S. Peyerimhoff, P. Bruna, J. Anglada, 1989 .

Spectroscopy of the C2 molecule: Valence and Rydberg states in the 710 eV region. An ab initio study

P. Bruna, F. Grein, 2001 .

Axial asymmetry of the charge- and spin-density distributions in Pi states. Molecular quadrupole moments and hyperfine coupling constants of CH, NH, OH, CF, LiO, NO, and FO.

P. Bruna, F. Grein, 2009, The journal of physical chemistry. A.

Strongly bound doubly excited states of Be2

P. Bruna, J. Wright, 1996 .