S. Carter

发表

A reaction surface Hamiltonian study of malonaldehyde.

N. Handy, D. Tew, S. Carter, 2006, The Journal of chemical physics.

The internal coordinate path Hamiltonian; application to methanol and malonaldehyde

N. Handy, D. Tew, S. Carter, 2003 .

On using low-order Hermite interpolation in `direct dynamics' calculations of vibrational energies using the code `MULTIMODE'

B. Braams, S. Carter, J. Bowman, 2001 .

Extensions and tests of “multimode”: a code to obtain accurate vibration/rotation energies of many-mode molecules

N. Handy, S. Carter, J. Bowman, 1998 .

MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules

S. Carter, J. Bowman, Xinchuan Huang, 2003 .

Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)

Joel M. Bowman, S. Carter, J. Bowman, 1997 .

Multimode calculations of rovibrational energies of C2H4 and C2D4

N. Handy, S. Carter, J. Bowman, 2012 .

Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

B. Braams, S. Carter, J. Bowman, 2010 .

The variational method for the calculation of RO-vibrational energy levels

N. Handy, S. Carter, 1986 .

An improved potential surface for formaldehyde

N. Handy, S. Carter, 1981 .

The vibrational energy levels of ammonia

Nicholas C. Handy, N. Handy, S. Carter, 1999 .

Vibrations in the B4 rhombic structure.

Isabelle Navizet, S. Carter, P. Rosmus, 2005, The Journal of chemical physics.

Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers

S. Carter, J. Bowman, Xinchuan Huang, 2003 .

The rovibrational levels of ammonia

N. Handy, S. Carter, S. M. Colwell, 2003 .

The geometry and forcefield of acetylene

N. Handy, S. Carter, 2002 .

Theoretical determination of the vibrational levels of NH3+ with MULTIMODE

N. Handy, S. Carter, C. Léonard, 2002 .

A theoretical determination of the rovibrational energy levels of the water molecule

N. Handy, S. Carter, 1987 .

A Refined Quartic Forcefield for Acetylene: Accurate Calculation of the Vibrational Spectrum

N. Handy, S. Carter, M. Bramley, 1993 .

A variational method for the calculation of rovibrational energy levels of triatomic molecules using a Hamiltonian in hyperspherical coordinates: Applications to H+3 and Na+3

S. Carter, W. Meyer, 1994 .

THE VIBRATIONS OF FORMALDEHYDE

N. Handy, S. Carter, Nadja Pinnavaia, 1995 .

A potential energy surface for the ground state of formaldehyde, H2CO(1A1)

S. Carter, J. Murrell, I. Mills, 1980 .

Pruning the Hamiltonian Matrix in MULTIMODE: Test for C2H4 and Application to CH3NO2 Using a New Ab Initio Potential Energy Surface.

S. Carter, J. Bowman, Xiaohong Wang, 2015, The journal of physical chemistry. A.

Theoretical integrated vibrational band intensities of water vapor

N. Handy, S. Carter, P. Rosmus, 1993 .

Theoretical rotational–vibrational spectrum of H2S

N. Handy, S. Carter, H. Werner, 1989 .

Ab initio prediction of the infrared-absorption spectrum of the C2Cl radical.

S. Carter, Riccardo Tarroni, 2005, The Journal of chemical physics.

Spectroscopy of highly excited vibrational states of HCN in its ground electronic state.

S. Carter, K. Lehmann, R. Z. Martínez, 2004, The Journal of chemical physics.

A novel algorithm for QSAR

N. Trinajstic, S. Nikolic, S. Carter, 2009 .

First-principles calculations of rovibrational energies, dipole transition intensities and partition function for ethylene using MULTIMODE.

S. Carter, J. Bowman, Amit R Sharma, 2012, The Journal of chemical physics.

The ab initio potential energy surface and vibrational-rotational energy levels of X 2Σ+ MgOH

S. Carter, K. Peterson, G. Theodorakopoulos, 2002 .

Theoretical assignment of the visible spectrum of singlet methylene

W. Green, N. Handy, P. Knowles, 1991 .

Accurate ab initio prediction of the equilibrium geometry of HCO+ and of rovibration energy levels of DCO+

S. Carter, C. Puzzarini, P. Palmieri, 1996 .

A theoretical rotationally resolved infrared spectrum for H2O+ (X 2B1)

P. Knowles, S. Carter, H. Werner, 1989 .

A potential energy surface for the ground state of acetylene, H2C2([Xtilde] 1Σ g +)

S. Carter, J. Murrell, I. Mills, 1980 .

Analytical potential energy functions of triatomic and tetra-atomic molecules

S. Carter, 1986 .

Theoretical calculation of absorption intensities of C2H and C2D

S. Carter, Riccardo Tarroni *, 2004 .

Theoretical calculation of vibronic levels of C2H and C2D to 10 000 cm−1

S. Carter, Riccardo Tarroni, 2003 .

Analytical ab initio potential-energy surfaces for the ground and the first singlet excited states of HeH2

S. Carter, J. Murrell, S. Farantos, 1984 .

Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl.

B. Braams, S. Carter, J. Bowman, 2009, The Journal of chemical physics.

Ab initio prediction of the infrared absorption spectrum of the C2Br radical

S. Carter, Riccardo Tarroni, 2006 .

The determination of molecular properties from MULTIMODE with an application to the calculation of Franck–Condon factors for photoionization of CF3 to

S. Carter, J. Bowman, Xinchuan Huang, 2006 .

Large amplitude vibrations in the X 2A1 state of C2B

N. Handy, S. Carter, C. Léonard, 2000 .

Potential energy function and vibrational states of N2CO

N. Handy, S. Carter, C. Léonard, 1999 .

Full dimensional calculations of vibrational energies of H3O+ and D3O+.

S. Carter, J. Bowman, Xinchuan Huang, 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Theoretical calculation of the potential surfaces and vibrational frequencies of the A 2Σ+ and X 2Π electronic states of the NCO radical

S. Carter, R. Buenker, G. Hirsch, 1993 .

Theoretical study of the Renner-Teller Ã 2A1-[Xtilde] 2B1 system of NH2

N. Handy, S. Carter, P. Rosmus, 1994 .

A theoretical spectroscopy study of the X 3Σ− and the A 3Π states of the C2S radical

N. Handy, S. Carter, Riccardo Tarroni, 2007 .

A variational method for the calculation of spin–rovibronic energy levels of any triatomic molecule in an electronic triplet state

N. Handy, S. Carter, Riccardo Tarroni *, 2005 .

Theoretical calculations of the vibrational transition probabilities in hydrogen selenide

S. Carter, P. Botschwina, H. Werner, 1988 .

Approximate single-valued representations of multivalued potential energy surfaces

S. Carter, J. Murrell, J. N. Murrell, 1984 .

Isomerism and spin–vibronic energy levels of silicon nitroxide

S. Carter, C. Puzzarini, P. Palmieri, 1996 .

A variational method for the calculation of spin-rovibronic levels of Renner-Teller triatomic molecules

N. Handy, S. Carter, P. Rosmus, 1990 .

Ab initio study of vibronic coupling in the ozone radical cation

S. Carter, Riccardo Tarroni, 2011 .

Theoretical rovibrational line intensities in the electronic ground state of ozone

P. Knowles, S. Carter, M. Diehr, 2004 .

Spin–orbit coupling in the X2Π state of NCS

S. Carter, C. Léonard, G. Chambaud, 2004 .

Variational calculations of HBN energy levels in the X 2Π and A 2Σ+ states

M. Biczysko, S. Carter, Riccardo Tarroni, 2003 .

Energy levels of HCN+ and DCN+ in the vibronically coupled X 2Π and A 2Σ+ states

S. Carter, P. Palmieri, Riccardo Tarroni, 2001 .

Theoretical spin–rovibronic 2A1(Πu)–2B1 spectrum of the H2O+, HDO+, and D2O+ cations

N. Handy, P. Knowles, S. Carter, 1993 .

Potential energy and dipole moment functions of the HCS radical

S. Carter, H. Werner, P. Rosmus, 1990 .

Theoretical determination of the spin-rovibronic spectrum of the Ã2Π←X̃2Σ+ electronic transition of MgNC

S. Carter, T. Taketsugu, K. Ishii, 2003 .

A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states

N. Handy, S. Carter, C. Puzzarini, 2000 .

A study of the ground electronic state of hydrogen peroxide

N. Handy, S. Carter, A. Willetts, 1989 .

A theoretical study of the acetylide anion, HCC−

S. Carter, P. Botschwina, M. Mladenović, 1998 .

The mechanism of HNO predissociation

S. Carter, R. Dixon, M. Noble, 1981 .

A re-examination of the induction (crystal field) energy contribution to the relative stabilities of the f.c.c. and h.c.p. rare-gas crystal structures

S. Carter, J. Murrell, 1976 .

The barrier to internal rotation in metallocenes

S. Carter, J. Murrell, 1980 .

The rotational levels of the ground vibrational state of formaldehyde

N. Handy, S. Carter, J. Demaison, 1997 .

Argon predissociation spectroscopy of the OH-.H2O and Cl-.H2O complexes in the 1000-1900 cm(-1) region: intramolecular bending transitions and the search for the shared-proton fundamental in the hydroxide monohydrate.

Mark A. Johnson, S. Carter, J. Bowman, 2005, The journal of physical chemistry. A.

An efficient procedure for the calculation of the vibrational energy levels of any triatomic molecule

Nicholas C. Handy, N. Handy, S. Carter, 1986 .

Theoretical determination of the vibrational levels of NH+ 3 and its isotopomers

N. Handy, P. Knowles, S. Carter, 2001 .

The vibrational predissociation spectra of the H5O2 +RGn(RG = Ar,Ne) clusters: correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion.

Joel M Bowman, Mark A. Johnson, Kenneth D Jordan, 2005, The Journal of chemical physics.

Spectroscopic properties of trichlorofluoromethane CCl(3)F calculated by density functional theory.

O. A. von Lilienfeld, M. Quack, N. Handy, 2007, Physical chemistry chemical physics : PCCP.

Potential models and local mode vibrational eigenvalue calculations for acetylene

S. Carter, L. Halonen, M. Child, 1982 .

On the calculation of vibration-rotation energy levels of quasi-linear molecules

N. Handy, S. Carter, 1982 .

Analytical potentials for triatomic molecules from spectroscopic data: V. Application to HOX (X=F, Cl, Br, I)

S. Carter, M. Guest, J. Murrell, 1979 .

Abinitio calculations of the vibration–rotation spectrum of HCS−

S. Carter, H. Werner, P. Rosmus, 1988 .

Experimental and theoretical study of the infrared spectra of BrHI- and BrDI-.

D. Neumark, S. Carter, J. Bowman, 2004, The Journal of chemical physics.

Calculations of the ro-vibrational absorption transition probabilities in triatomic molecules

N. Handy, S. Carter, P. Rosmus, 1988 .

A variational method for the calculation of ro-vibronic levels of any orbitally degenerate (Renner-Teller) triatomic molecule

N. Handy, S. Carter, 1984 .

A variational method for the calculation of vibrational energy levels of triatomic molecules using a Hamiltonian in hyperspherical coordinates

S. Carter, W. Meyer, 1990 .

Rovibronic 2B1(Πu)-2A1 spectrum of the BH2 radical

N. Handy, S. Carter, P. Rosmus, 1992 .

A variational method for the calculation of vibrational levels of any triatomic molecule

N. Handy, S. Carter, 1982 .

A potential function for HNO Ã 1 A″ derived using a vibronic (Renner-Teller) variational calculation

S. Carter, Rn Dixon, 1985 .

Potential energy functions for ground state surfaces of HCO and HNO

S. Carter, J. Murrell, I. Mills, 1979 .

The equilibrium structure of HCN

N. Handy, S. Carter, I. Mills, 1992 .

Potential energy function and vibrational states of HN3 and DN3

N. Handy, S. Carter, P. Rosmus, 1998 .

The vibrations and tunnelling of malonaldehyde on a Møller–Plesset surface

N. Handy, S. Carter, David P. Tew *, 2004 .

Comment on: Discrepancies between variationally calculated vibrational energies of H3+

S. Carter, W. Meyer, 1992 .

Vibration–rotation variational calculations: Precise results on HCN up to 25 000 cm−1

N. Handy, S. Carter, I. Mills, 1993 .

Frequency optimized potential energy functions for the ground-state surfaces of HCN and HCP

S. Carter, L. Halonen, J. Murrell, 1982 .

Benchmark calculations of first principles rotation and ro-vibrational line strengths

Jonathan Tennyson, Brian T. Sutcliffe, Steven Miller, 1989 .

Analytical potentials for triatomic molecules

António J. C. Varandas, Ian M. Mills, A. Varandas, 1982 .

POTENTIAL ENERGY FUNCTION AND VIBRATIONAL STATES OF THE ELECTRONIC GROUND STATE OF N4

N. Handy, S. Carter, C. Léonard, 1999 .

High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO).

Jun Li, Hua Guo, Richard Dawes, 2014, The journal of physical chemistry letters.

Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE.

Joel M Bowman, Pavel Rosmus, S. Carter, 2009, The Journal of chemical physics.

The electronic spectrum of the fluoroborane free radical. I. Theoretical calculation of the vibronic energy levels of the ground and first excited electronic states.

S. Carter, D. Clouthier, Riccardo Tarroni, 2009, The Journal of chemical physics.

Infrared intensities from the Multimode code

N. Handy, S. Carter, R. Burcl, 2003 .

Comment on: "The Renner effect in triatomic molecules with application to CH2+, MgNC and NH2" by P. Jensen, T.E. Odaka, W.P. Kraemer, T. Hirano and P.R. Bunker. (Spectrochimica Acta A58 763-794 (2002)).

N. Handy, S. Carter, P. Rosmus, 2004, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

A variational method for the determination of the vibrational (J = 0) energy levels of acetylene, using a Hamiltonian in internal coordinates

N. Handy, S. Carter, 1988 .

Vibrational radiative lifetimes in H2Se and HCS

S. Carter, H. Werner, P. Rosmus, 1987 .

A method for the determination of the eigenvalues of a very large matrix: application to vibrational energy levels

N. Handy, S. Carter, 1987 .

The vibrational levels of C2H2 using an internal coordinate vibrational hamiltonian

N. Handy, S. Carter, 1984 .

A variational determination of spin-rovibronic energy levels of MgNC in the A2Π state

S. Carter, T. Taketsugu, 2001 .

A potential energy surface for the ground state of CH2

Peter J. Knowles, Nicholas C. Handy, N. Handy, 1983 .

Analytical potentials for triatomic molecules: IX. The prediction of anharmonic force constants from potential energy surfaces based on harmonic force fields and dissociation energies for SO2 and O3

S. Carter, J. Murrell, 1980 .

Infrared intensities of furan, pyrrole and thiophene: beyond the double harmonic approximation

N. Handy, S. Carter, R. Burcl, 2004 .

A theoretical study of the rovibronic spectra of CNO, NCO and CON

B. Roos, S. Carter, B. Persson, 1995 .

Analytical potentials for triatomic molecules: VIII. A two-valued surface for the lowest 1A′ states of H2O

Ian M. Mills, S. Carter, M. Guest, 1981 .

Potential energy surface intersections for triatomic molecules

S. Carter, R. Dixon, I. Mills, 1984 .

Analytical functions for the ground state potential surfaces of and

S. Carter, J. Murrell, I. Mills, 1980 .

Analytical potentials for triatomic molecules from spectroscopic data: VI. On choosing internal coordinates to describe triatomic potential energy surfaces with more than one minimum

S. Carter, J. Murrell, I. Mills, 1979 .

The selective population of the vibrational levels of thioformaldehyde

N. Handy, S. Carter, C. Léonard, 2001 .

Potential energy surface and MULTIMODE vibrational analysis of C2H3+.

B. Braams, R. Schneider, S. Carter, 2006, The Journal of chemical physics.

Rovibrational energy levels for the electronic ground state of AlOH

H. Schaefer, Y. Yamaguchi, N. Handy, 2006 .

Vibrational spectrum of (CO)2 on Cu(100): Quantum calculations with 18 coupled modes

Fedor N. Dzegilenko, S. Carter, J. Bowman, 1998 .

Analytical potentials for triatomic molecules from spectroscopic data: IV. Application to linear molecules

António J. C. Varandas, A. Varandas, S. Carter, 1978 .

Large vibrational variational calculations using ‘multimode’ and an iterative diagonalization technique

S. Carter, Nicholas C. Handy *, 2004 .

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.

Joel M Bowman, David P Tew, B. Braams, 2008, The Journal of chemical physics.

Vibrational energy levels for the electronic ground state of the diazocarbene (CNN) molecule

Y. Yamaguchi, N. Handy, S. Carter, 2008 .

Anharmonic vibrational levels of the two cyclic isomers of SiC3.

S. Carter, P. Rosmus, R. Linguerri, 2006, The Journal of chemical physics.

1183. Electronic spectra of silver–hydrocarbon complexes

S. Carter, J. Murrell, 1964 .

The evaluation of equilibrium constants and extinction coefficients for weak charge-transfer complexes. Part II

S. Carter, 1968 .

365. The evaluation of equilibrium constants and extinction coefficients for weak charge-transfer complexes

S. Carter, J. Murrell, E. J. Rosch, 1965 .

Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field.

Rudolf Burcl, N. Handy, S. Carter, 2003, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Multimode calculations of rovibrational energies and dipole transition intensities for polyatomic molecules with torsional motion: application to H2O2.

Joel M Bowman, S. Carter, J. Bowman, 2011, The Journal of chemical physics.

Ab initio prediction of the vibrational-rotational energy levels of hydrogen peroxide and its isotopomers

N. Handy, S. Carter, J. Koput, 2001 .

The vibrational–rotational energy levels of silanone

N. Handy, S. Carter, J. Koput, 1999 .

THE POTENTIAL ENERGY SURFACE AND VIBRATIONAL-ROTATIONAL ENERGY LEVELS OF HCP

S. Carter, J. Koput, 1997 .

THE OZONIDE ANION : A THEORETICAL STUDY

S. C. Racine, Timothy J. Lee, S. Carter, 1995 .

The accurate calculation of molecular properties by ab initio methods

N. Handy, S. Carter, R. Amos, 1988 .

Potential Energy Surface and Vibrational−Rotational Energy Levels of Hydrogen Peroxide

N. Handy, S. Carter, J. Koput, 1998 .

The adiabatic rotation approximation for rovibrational energies of many-mode systems: Description and tests of the method

Joel M. Bowman, S. Carter, J. Bowman, 1998 .

Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential.

N. Handy, S. Carter, J. Bowman, 2007, The journal of physical chemistry. A.

Comparison of independently calculated ab initio normal-mode displacements for the three C–H stretching vibrations of methanol along the internal rotation path

Li-Hong Xu, R. Lees, J. Hougen, 2014 .

A theoretical study of vibrational mode coupling in H5O2

Joel M. Bowman, Xinchuan Huang, S. Carter, 2003 .

The vibrations of benzene, studied by `Multimode'

N. Handy, S. Carter, M. Senent, 2002 .

The vibrational levels of ammonia.

N. Handy, S. Carter, J. Bowman, 2002, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface.

Joel M Bowman, Xinchuan Huang, Anne B McCoy, 2005, The Journal of chemical physics.

Quantum studies of the vibrations in H3O2- and D3O2-.

Joel M Bowman, Xinchuan Huang, Anne B McCoy, 2005, The Journal of chemical physics.

Full Dimensional Quantum Calculations of Vibrational Energies of H5O2

S. J. Singer, S. Carter, J. Bowman, 2003 .

Shared-Proton Mode Lights up the Infrared Spectrum of Fluxional Cations H5+ and D5+

T. C. Cheng, B. Braams, S. Carter, 2010 .

Tests of MULTIMODE calculations of rovibrational energies of CH4

Joel M. Bowman, Xinchuan Huang, S. Carter, 2006 .

Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction.

Donald G Truhlar, Joel M Bowman, Arindam Chakraborty, 2004, The Journal of chemical physics.

Variational Calculations of Rotational−Vibrational Energies of CH4 and Isotopomers Using an Adjusted ab Initio Potential

Joel M. Bowman, S. Carter, J. Bowman, 2000 .

Variational calculations of rovibrational energies of CH4 and isotopomers in full dimensionality using an ab initio potential

Joel M. Bowman, S. Carter, J. Bowman, 1999 .

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces.

B. Braams, S. Carter, J. Bowman, 2008, The Journal of chemical physics.

The vibrations of H2O2, studied by “multimode,” with a large amplitude motion

Nicholas C. Handy, N. Handy, S. Carter, 2000 .

On the representation of potential energy surfaces of polyatomic molecules in normal coordinates

Nicholas C. Handy, N. Handy, S. Carter, 2002 .

High torsional vibrational energies of H2O2 and CH3OH studied by MULTIMODE with a large amplitude motion coupled to two effective contraction schemes

N. Handy, S. Carter, J. Bowman, 2009 .

The Geometry of Formaldehyde

N. Handy, S. Carter, 1996 .

The Rovibrational Spectra of trans- and cis-HOCO, Calculated by MULTIMODE with ab Initio Potential Energy and Dipole Moment Surfaces.

S. Carter, J. Bowman, Yimin Wang, 2017, The journal of physical chemistry. A.

Progress in the quantum description of vibrational motion of polyatomic molecules

N. Handy, S. Carter, J. Bowman, 2005 .

The barrier to inversion of ammonia

N. Handy, S. Carter, C. Léonard, 2003 .

Ab initio calculations of force fields for H2CN and C1HCN and vibrational energies of H2CN

Lawrence B. Harding, Joel M. Bowman, S. Carter, 1997 .

On the geometric-distance matrix and the corresponding structural invariants of molecular systems

Zlatko Mihalić, Nenad Trinajstić, Sonja Nikolić, 1991 .

The electronic spectrum of the fluoroborane free radical. I. Theoretical calculation of the vibronic energy levels of the ground and first excited electronic states.

S. Carter, D. Clouthier, Riccardo Tarroni, 2009, The Journal of chemical physics.

Rovibrational energy levels of hydrogen peroxide, studied by MULTIMODE with a reaction path Hamiltonian.

N. Handy, S. Carter, S Carter, 2004, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

QSAR: Theory and Application

Nenad Trinajstić, Sonja Nikolić, N. Trinajstic, 1990 .