Argonne Chemist Joe Michael (CHM) , who performed precise experiments to confirm the computer model's predictions.

Chemical theory, experiment come together

By Dave Jacqué

A 75-year-old problem in molecular chemistry has been solved by a team of researchers from Argonne and several other institutions. For the first time, theory and experiment have converged, enabling chemists to predict the rate of a chemical reaction with near-perfect accuracy.

Until now, computer-based theoretical predictions have failed to match the accuracy of experiments for any chemical reaction, including one of the simplest: the interaction of a lone hydrogen atom with a hydrogen molecule. In chemical shorthand, the reaction is written as H + H₂ à H₂ + H. The team studied this gas-phase hydrogen exchange reaction over a wide range of temperatures.

"The framework for understanding chemical reactivity has been known for around 75 years," said Argonne Chemist Joe Michael (CHM), who performed precise experiments to confirm the computer model's predictions. "But that's just the outline. It turned out the actual development of the specifics took decades."

For most of those 75 years, computers either were unavailable or didn't have enough horsepower to solve the complex equations governing chemical reactions at the quantum level. Even with a reaction as simple as the hydrogen-exchange, the atoms go through many intermediate forms as atomic bonding changes the orbitals that electrons can occupy, which also changes the energies of the electrons.

Steven Mielke of the Pacific Northwest National Laboratory (PNNL), along with several other researchers from PNNL, Washington State University, the University of Minnesota, and NASA/Ames, used a new computational approach that takes into account the dynamic rotation and vibration of the atoms involved in the reaction. To check the accuracy of their theoretical predictions, they turned to Michael.

Working with visiting scientists and using a more accurate experimental method than in previous studies, Michael developed the world's best experimental database on the reaction at temperatures ranging from -148 to 3,500 degrees F.

"The theoretical data, compared to the experimental data, was inside the error bars over this wide temperature range," Michael said. "It shows a complete convergence, as far as we can tell, between this detailed theory and experiment. It's really a first."

The results were published in Physical Review Letters, and garnered attention in Physics Web site and Physics World magazine.

"This has been a real odyssey in chemical kinetics," Michael said. "There have been hundreds of people, since the early 1900s, who have had a hand in this."

Counterintelligence Program rated `excellent'

Argonne's Counterintelligence Program was rated one of the best in the entire U.S. Department of Energy (DOE) complex after a recent two-week inspection.

The "excellent" rating had only been achieved twice before in 54 such inspections of Energy Department counterintelligence program since 1999.

A team of 12 inspectors from DOE reviewed all facets of the Argonne Counterintelligence Program, including executive management, program management, analysis, cyber security, information management, investigations and foreign visits and assignments.

When inspectors conducted a similar review in March 2000, Argonne's Counterintelligence Program was found to be unsatisfactory. A reinspection in September 2001 determined that all of the identified deficiencies had been corrected, but an adjective rating was not assigned at that time since the entire program had not been reviewed.

"We have gone from worst to first," said Counterintelligence Program Director Larry Collins, "and it is entirely due to the expertise and hard work of the staff of the Counterintelligence Office over the past couple of years."

Collins said he was proud that the improvement was attained without interfering with the mission of the laboratory.

"The mission of the lab is science, not counterintelligence," Collins said. "However, a robust Counterintelligence Program is necessary to protect the interests of the lab and DOE, and we were able to achieve that level of success without impinging the conduct of cutting-edge science."

Due to this successful inspection it is expected that Argonne's Counterintelligence Program will not be subject to another inspection until 2006.

Tickets now on sale for Brentano Quartet

Classical music will fill Argonne-East's Building 402 Conference Center Saturday, Jan. 24, when Arts at Argonne hosts the Brentano String Quartet.

The quartet will perform "Bach Perspectives: Ten Composers React to the `Art of the Fugue.'" In 1997, the quartet was awarded the Royal Philharmonic Society Music Award for the most outstanding debut.

The concert, scheduled for 8 p.m., is open to the public. Visitors who are U.S. citizens need photo identification to enter the site and should call to register before the concert. Non-U.S. citizens must register by calling (630) 252-3751 during business hours.

Admission is $25. To order tickets, call ext. 2-3751 or mail a request using the online ticket request form. Remaining tickets will be available the week of Jan. 19 in the Building 213 Cafeteria from noon to 1 p.m. The Auditorium Box Office will open at 7:30 p.m. the day of the performance.

Party to help beat the chill

The winter blues inspired the Argonne Club to plan a "Think Hot-Hot-Hot" party Thursday, Jan. 22, at the Building 617 Lower Level from 4:30 to 8 p.m.

Prizes will be awarded to the best tropical attire. Adult beverages will be available, including tropical drinks.

All visitors must be badged by the Argonne Information Center prior to 4 p.m. For more information, contact the Argonne Club at argonneclub@anl.gov or visit the Argonne Club Web site.

Phone, Web best for site operation updates

When forecasts call for heavy snow or other conditions that may make driving hazardous, employees should discuss their options with their supervisors in advance and monitor broadcast weather reports.

Employees and their supervisors need to be aware of all winter weather conditions, especially wind chill factors, when involved in outdoor activities. All employees need to take appropriate action to protect themselves from severe weather.

If such conditions occur early in the morning, Argonne-East employees may want to delay travel to the laboratory until roads have been cleared. On arrival at the site during or after a heavy snowfall, drivers may be directed to park in designated areas to allow the lots to be cleared. Argonne-East employees can call the Argonne Info-Line (630-252-INFO) to find out if Argonne-East will open late, or not at all, due to severe weather conditions. Employees with Internet connections at home may also check the Argonne home page, which will be updated with the latest information.

Chicago-area TV and radio stations have focused on school closings in recent years and will not be provided with late opening or laboratory closing information for Argonne-East.

If heavy snow falls at Argonne-East during the work day, the chief operations officer, in conjunction with U.S. Department of Energy management, may decide to close the site early. If this happens, employees should use extra caution when leaving the site since traffic is likely to be heavy and visibility poor.

INEEL toll-free number

Argonne-West employees should call the Idaho National Engineering and Environmental Laboratory toll-free phone number for weather-related changes in bus routes or schedules: 1-877-424-4635.

This number is the only source of accurate and up-to-date information available. This number is only for weather-related changes to Argonne-West laboratory operations. Employees should share the number with family members so they can check the status of operations if weather turns bad during the workday.

Employees should not call bus dispatch or the Warning Communications Center for information -- this only hampers their ability to make notifications.

Winter weather terms

National Weather Service alerts for severe winter weather can include:

Winter storm watch -- Conditions are favorable for hazardous winter weather conditions including heavy snow, blizzard conditions, or significant accumulations of freezing rain or sleet. These watches are usually issued 12 to 36 hours in advance.

Winter storm warning -- Hazardous winter weather conditions that pose a threat to life or property are occurring, imminent or likely. A winter storm can include heavy snow, freezing rain, sleet and strong winds.

Blizzard warning -- Sustained winds or frequent gusts of 35 mph or greater, considerable falling or blowing snow reducing visibility frequently to a quarter-mile or less for a period of three hours or more.

Wind chill warning -- Extreme wind chills of -30^oF or colder.

Wind chill advisory -- Dangerous wind chills of -20^oF to -30^oF.

Gibson to link music, physics at Fermilab talk

Murray Gibson, associate laboratory director for the Advanced Photon Source, will present "The Physics of the Blues" at Fermilab's Ramsey Auditorium Friday, Jan. 30. The lecture will begin at 8 p.m.

Gibson will review the development of Western music, up to the introduction of the Blues and Jazz. He will use live musical examples to illustrate the physics behind musical scales and harmonic relationships, and will reveal how the physics of music can give insights into other areas of science, such as quantum mechanics and the molecular basis of life.

Tickets are $5. More information about the Fermilab lecture series is online. For telephone reservations, call (630) 840-ARTS (2787) weekdays between 9 a.m. and 4 p.m. Phone reservations are held for five working days. Ramsey Auditorium is located in Wilson Hall, the high-rise building on the Fermilab campus in Batavia.

Child Development Center to offer kindergarten

The Argonne Child Development Center will offer a full-day Kindergarten Program beginning in the 2004-2005 school year.

A Kindergarten Round-Up meeting will be held at the Child Development Center Tuesday, Jan. 20, at 6:30 p.m. to discuss the curriculum, calendar and daily schedule. Children who are five years old by Sept. 1, are eligible to enroll.

For more information or to register, contact Tonya or Gayle at ext. 2-9601 or childcare@anl.gov.

Luncheon, dinner set for longtime employees

Argonne-East's longest-serving employees will be honored at a lunch in February and a dinner in late March.

Employees who achieved 20 years of service during 2003 will be recognized at a luncheon at noon on Wednesday, Feb. 11, at the Argonne Guest House. Invitations were sent the first week in January.

Employees who achieved 25, 30, 35, 40, 45, 50 and 55 years of service in 2003 will be honored at a dinner Friday, March 26, at 5:30 p.m. in Argonne-East's Building 213 Cafeteria. Invitations for the dinner will be sent in mid-February.

Exercise Club holds open enrollment

The Argonne Exercise Club will hold open enrollment during January.

Step aerobics, trim and tone, TaeBo and other classes are available. Employees of all experience levels are welcome. The cost is $25 per year.

For more information, call Julie Muzzarelli (DIS) at ext. 2-5416 or Karen Kerwin (EQO) at ext. 2-6415.

Online tool speeds domestic travel booking

Argonne Business Travelers can book most domestic travel online using "GetThere," a Web-based reservation system.

GetThere allows Argonne's business travelers to compare and book airfare, car rental and hotel accommodations. Professional support is available 24 hours a day, seven days a week.

All laboratory travelers must enter their travel profiles in GetThere before booking their next trip. Employees will not be able to book a trip through GetThere or through a BTI agent until the profile is updated. To protect the confidentiality of travel profile data and to assure its accuracy, only individual employees or their travel arrangers can access travel profiles.

To begin, go to the travel section of Inside Argonne or use the direct GetThere address.

n Click on "Forgot My Password" and an e-mail will be sent with a password.

n To update profile information, login to GetThere, proceed to "My Account," then go to "Personal Information" and input information on credit card numbers, frequent traveler programs, passport and travel visas and flight, hotel and rental car preferences.

Foreign travel, companion travel and medical exceptions must be processed using the WorldTravel BTI travel office.

For more information, contact Rich Crowley at ext. 2-4440 or rcrowley@anl.gov.

University center seeks postdocs

The University of Chicago Center for Integrating Statistical and Environmental Science has several positions starting this fall for research associates interested in air pollution modeling, estimating health effects of pollution, integrating physical and statistical models or statistical ecology.

A Ph.D. in statistics, or in another field relevant to the center's interests (for example, ecology or atmospheric sciences) plus a strong interest in statistics, is required. The center is a multidisciplinary, multi-institutional research organization funded by the U.S. Environmental Protection Agency. More information about the center is online.

Interested candidates should submit vita, graduate transcript and three letters of reference to: CISES Search, 5734 S. Ellis Ave., Chicago IL 60637. Applications will be accepted until the positions are filled. The University of Chicago is an equal-opportunity employer.

Retirement vendors to visit ANL-E

The laboratory's retirement vendors will send representatives to Argonne-East during January to meet individually with employees. The representatives can answer questions about retirement plans and retirement plan assets.

To schedule an appointment, call the number listed.

Fidelity -- Tuesday, Jan. 20, and Tuesday, Jan. 27. Call the appointment desk at (800) 642-7131.

TIAA-CREF -- Thursday, Jan. 22, and Friday, Jan. 23. Call the appointment desk at (800)842-2005.

Prudential -- Wednesday, Jan. 21. Call Cheryl at (847) 619-3519.

CIS Classes

Classes offered by Computing and Instrumentation Solutions are held in Argonne-East's Building 201, Room 167C.

Unless otherwise specified, class sizes are limited to eight participants and cost $215. Complete computer class descriptions, schedules and enrollment forms are available online. For information about enrollment, contact Diane Cavazos (CIS) at ext. 2-7153 or dkcavazos @anl.gov.

February classes:

"Intermediate Word 2000" (CIS103) -- Monday, Feb. 2, 8:30 a.m. - 4:30 p.m.

"Intermediate Excel 2000" (CIS104) -- Tuesday, Feb. 3, 8:30 a.m. - 4:30 p.m.

"Intermediate Access Version 2000" (CIS105) -- Wednesday, Feb. 4, 8:30 a.m. - 4:30 p.m.

"Introduction to PowerPoint 2000" (CIS106) -- Thursday, Feb. 5, 8:30 a.m. - 4:30 p.m.

"Advanced PowerPoint 2000" (CIS107) -- Friday, Feb. 6, 8:30 a.m. - 4:30 p.m.

Espresso Bar now offers salads, cookies

Argonne-East's Building 201 Espresso Bar is now serving a full line of cold beverages, "grab and go" sandwiches, salads and fresh baked cookies, in addition to hot drinks. The Espresso Bar's hours are 7-11 a.m. and 11:30 a.m. to 2 p.m.

Social Security rep set to visit Argonne-East

A representative of the Social Security Administration will visit Argonne-East's Human Resources office Wednesday, Jan. 21, from 8 a.m. to noon.

To schedule a meeting with the Social Security representative, call ext. 2-2989.

Argonne Club seeks member for board

The Argonne Club Board needs one new board member for 2004. Members serve three-year terms and help plan the Argonne Club's activities, like Breakfast with Santa, the Argonne-East employee picnic, parties and group outings. The board meets once a month. To volunteer, or for more information, contact Todd Hayden (CIS) at ext. 2-6143 or tahayden@anl.gov

The Argonne Club board's mission is to "sponsor activity groups that promote good fellowship, healthful recreation and other matters of common interest for employees." Full- and part-time employees, retirees, employees of the Chicago Operations Office of the Department of Energy, and consultants and other people associated with or assigned to the work of the laboratory are eligible to serve on the board.

Retirees

Dorothy Andrews (PFS) retired Nov. 7 with 12 years of service.

William R. Erdman (CIS) retired Oct. 17 with 41 years of service.

Lynnie D. Johnson (PFS-VM) retired Nov. 1 with 21 years of service.

A. Dale Pflug (EA) retired Nov. 3 with 11 years of service.

Donna B. Nelson (PHY) retired Dec. 23 with 20 years of service.

James R. Specht (PHY) retired Nov. 3 with 39 years of service.

Donald L. Uhrin (PFS) retired Oct. 17 with 37 years of service.

Dorthea L. Wagar (CIS) retired Nov. 10 with 32 years of service.

James B. Wozniak (PFS) retired Dec. 1 with 23 years of service.